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NCID-ZINC05371812

 MMsINC code: MMs02456211
Type: Neutral
Formula: C29H35NO10
SMILES:   O1C(C)C(O)C(N(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O
C)ccc3)c2O)C(O)C
InChI:   InChI=1/C29H35NO10/c1-12-24(32)16(30(3)4)9-19(39-12)40-18-11-29(37,13(2)31)10-15-21(18)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-5)20(14)27(23)35/h6-8,12-13,16,18-19,24,31-32,34,36-37H,9-11H2,1-5H3/t12-,13-,16+,18-,19-,24-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.596 g/mol  logS: -4.03199  SlogP: 1.51907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852738  Sterimol/B1: 2.29967  Sterimol/B2: 5.3061  Sterimol/B3: 6.94693
  Sterimol/B4: 9.46337  Sterimol/L: 18.3364 
 
 Surface and Volume Properties
  Accessible surface: 804.293  Positive charged surface: 616.681  Negative charged surface: 187.613  Volume: 503.875
  Hydrophobic surface: 551.554  Hydrophilic surface: 252.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02456212
NCID-ZINC05371812