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IBS-ZINC02095626

 MMsINC code: MMs01783477
Type: Neutral
Formula: C32H27NO7
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OC(=O)C(NC(OCc1ccccc1)=O)Cc1cc
ccc1)c2C
InChI:   InChI=1/C32H27NO7/c1-20-28(16-15-25-24-14-13-23(37-2)18-26(24)30(34)40-29(20)25)39-31(35)27(17-21-9-5-3-6-10-21)33-32(36)38-19-22-11-7-4-8-12-22/h3-16,18,27H,17,19H2,1-2H3,(H,33,36)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.568 g/mol  logS: -9.09523  SlogP: 5.91269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569503  Sterimol/B1: 2.73105  Sterimol/B2: 6.10886  Sterimol/B3: 6.15212
  Sterimol/B4: 7.44354  Sterimol/L: 23.3152 
 
 Surface and Volume Properties
  Accessible surface: 839.476  Positive charged surface: 496.094  Negative charged surface: 333.465  Volume: 502
  Hydrophobic surface: 710.258  Hydrophilic surface: 129.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.