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NCID-ZINC05385092

 MMsINC code: MMs02457068
Type: Neutral
Formula: C28H31NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)C(=O)CC
InChI:   InChI=1/C28H31NO10/c1-4-17(30)28(36)9-13-20(16(10-28)39-18-8-14(29)23(31)11(2)38-18)27(35)22-21(25(13)33)24(32)12-6-5-7-15(37-3)19(12)26(22)34/h5-7,11,14,16,18,23,31,33,35-36H,4,8-10,29H2,1-3H3/t11-,14+,16-,18-,23+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.553 g/mol  logS: -4.24127  SlogP: 1.51447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881025  Sterimol/B1: 1.99016  Sterimol/B2: 2.74176  Sterimol/B3: 6.77732
  Sterimol/B4: 10.4737  Sterimol/L: 18.4951 
 
 Surface and Volume Properties
  Accessible surface: 755.772  Positive charged surface: 530.874  Negative charged surface: 224.898  Volume: 479
  Hydrophobic surface: 454.675  Hydrophilic surface: 301.097
 
 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


MMs02457069
NCID-ZINC05385092