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PUBCHEM-ZINC06190744

 MMsINC code: MMs03590980
Type: Neutral
Formula: C33H31NO4
SMILES:   O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C(C)C)CC(=O)c1ccc(cc1)-c1
ccccc1
InChI:   InChI=1/C33H31NO4/c1-23(2)31(34-32(36)30(27-14-8-4-9-15-27)28-16-10-5-11-17-28)33(37)38-22-29(35)26-20-18-25(19-21-26)24-12-6-3-7-13-24/h3-21,23,30-31H,22H2,1-2H3,(H,34,36)/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.614 g/mol  logS: -8.89949  SlogP: 6.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311358  Sterimol/B1: 2.67295  Sterimol/B2: 2.91901  Sterimol/B3: 5.42415
  Sterimol/B4: 10.1997  Sterimol/L: 24.8603 
 
 Surface and Volume Properties
  Accessible surface: 861.92  Positive charged surface: 476.067  Negative charged surface: 373.547  Volume: 506.5
  Hydrophobic surface: 758.239  Hydrophilic surface: 103.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.