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IBS-ZINC01907671

MMsINC code: MMs01780488

Type: Neutral
Formula: C31H28N2O7
SMILES:   O1C=C(Oc2ccccc2)C(=O)c2c1cc(OC(=O)C(NC(OC(C)(C)C)=O)Cc1c3c([
nH]c1)cccc3)cc2
InChI:   InChI=1/C31H28N2O7/c1-31(2,3)40-30(36)33-25(15-19-17-32-24-12-8-7-11-22(19)24)29(35)39-21-13-14-23-26(16-21)37-18-27(28(23)34)38-20-9-5-4-6-10-20/h4-14,16-18,25,32H,15H2,1-3H3,(H,33,36)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=181.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.572 g/mol  logS: -7.99698  SlogP: 5.70477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0803097  Sterimol/B1: 3.55726  Sterimol/B2: 3.77337  Sterimol/B3: 6.75952
  Sterimol/B4: 8.78104  Sterimol/L: 22.3594 
 
 Surface and Volume Properties
  Accessible surface: 825.92  Positive charged surface: 466.801  Negative charged surface: 355.929  Volume: 498.625
  Hydrophobic surface: 635.146  Hydrophilic surface: 190.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.