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NCID-ZINC06005248

 MMsINC code: MMs02515777
Type: Neutral
Formula: C32H35NO4
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)CN(Cc1ccccc1)CCCO
InChI:   InChI=1/C32H35NO4/c34-20-10-19-33(22-26-11-4-1-5-12-26)23-30(35)29-17-18-31(36-24-27-13-6-2-7-14-27)32(21-29)37-25-28-15-8-3-9-16-28/h1-9,11-18,21,30,34-35H,10,19-20,22-25H2/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.635 g/mol  logS: -6.45748  SlogP: 6.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492879  Sterimol/B1: 3.78041  Sterimol/B2: 3.78698  Sterimol/B3: 4.53236
  Sterimol/B4: 8.89514  Sterimol/L: 22.4494 
 
 Surface and Volume Properties
  Accessible surface: 885.486  Positive charged surface: 542.369  Negative charged surface: 343.117  Volume: 508.625
  Hydrophobic surface: 772.816  Hydrophilic surface: 112.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02515778
NCID-ZINC06005248