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NCID-ZINC05431008

MMsINC code: MMs02460868

Type: Neutral
Formula: C33H33NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OCc1c
cccc1)ccc3)c2O)C(=O)C
InChI:   InChI=1/C33H33NO10/c1-15-28(36)20(34)11-23(43-15)44-22-13-33(41,16(2)35)12-19-25(22)32(40)27-26(30(19)38)29(37)18-9-6-10-21(24(18)31(27)39)42-14-17-7-4-3-5-8-17/h3-10,15,20,22-23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,20-,22+,23+,28+,33+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=191.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 603.624 g/mol  logS: -5.8074  SlogP: 2.96117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627135  Sterimol/B1: 3.63591  Sterimol/B2: 4.63869  Sterimol/B3: 5.26054
  Sterimol/B4: 9.1001  Sterimol/L: 17.2471 
 
 Surface and Volume Properties
  Accessible surface: 873.822  Positive charged surface: 561.304  Negative charged surface: 312.518  Volume: 541
  Hydrophobic surface: 594.91  Hydrophilic surface: 278.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02460869
NCID-ZINC05431008