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IBS-ZINC02093077

 MMsINC code: MMs01782807
Type: Neutral
Formula: C31H28N2O6
SMILES:   O1c2c(ccc(OC(=O)C(NC(OC(C)(C)C)=O)Cc3c4c([nH]c3)cccc4)c2)C(=
CC1=O)c1ccccc1
InChI:   InChI=1/C31H28N2O6/c1-31(2,3)39-30(36)33-26(15-20-18-32-25-12-8-7-11-22(20)25)29(35)37-21-13-14-23-24(19-9-5-4-6-10-19)17-28(34)38-27(23)16-21/h4-14,16-18,26,32H,15H2,1-3H3,(H,33,36)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.573 g/mol  logS: -8.24494  SlogP: 5.37726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069591  Sterimol/B1: 3.96553  Sterimol/B2: 4.43403  Sterimol/B3: 5.86033
  Sterimol/B4: 8.58301  Sterimol/L: 20.6316 
 
 Surface and Volume Properties
  Accessible surface: 807.065  Positive charged surface: 466.704  Negative charged surface: 336.911  Volume: 491.375
  Hydrophobic surface: 591.534  Hydrophilic surface: 215.531
 
 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.