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IBS-ZINC01750382

 MMsINC code: MMs01772609
Type: Neutral
Formula: C29H27NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C(NC(OCc1ccccc1)=O)C(CC
)C)c2
InChI:   InChI=1/C29H27NO7/c1-3-18(2)27(30-29(34)35-17-19-10-6-4-7-11-19)28(33)36-21-14-22(31)26-23(32)16-24(37-25(26)15-21)20-12-8-5-9-13-20/h4-16,18,27,31H,3,17H2,1-2H3,(H,30,34)/t18-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.535 g/mol  logS: -7.79596  SlogP: 5.5213  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0717556  Sterimol/B1: 2.05809  Sterimol/B2: 2.80809  Sterimol/B3: 6.96818
  Sterimol/B4: 10.7507  Sterimol/L: 21.2654 
 
 Surface and Volume Properties
  Accessible surface: 834.814  Positive charged surface: 484.435  Negative charged surface: 350.379  Volume: 471
  Hydrophobic surface: 638.877  Hydrophilic surface: 195.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.