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NCID-ZINC06001997

 MMsINC code: MMs02514313
Type: Neutral
Formula: C33H32N2O6
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCC(NC(OCc2ccccc2)=O)C(OCc2ccccc2)=O
)cc1
InChI:   InChI=1/C33H32N2O6/c36-31(34-28-16-18-29(19-17-28)39-22-25-10-4-1-5-11-25)21-20-30(32(37)40-23-26-12-6-2-7-13-26)35-33(38)41-24-27-14-8-3-9-15-27/h1-19,30H,20-24H2,(H,34,36)(H,35,38)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.627 g/mol  logS: -7.6823  SlogP: 6.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327642  Sterimol/B1: 2.77568  Sterimol/B2: 5.19592  Sterimol/B3: 8.31873
  Sterimol/B4: 11.2652  Sterimol/L: 24.249 
 
 Surface and Volume Properties
  Accessible surface: 994  Positive charged surface: 584.246  Negative charged surface: 409.755  Volume: 536.875
  Hydrophobic surface: 851.26  Hydrophilic surface: 142.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.