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NCID-ZINC01727068

 MMsINC code: MMs02350702
Type: Neutral
Formula: C32H27NO5
SMILES:   O(C)c1cc2c(cc1OC)ccnc2C(OC(=O)c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C32H27NO5/c1-35-28-19-25-17-18-33-30(27(25)20-29(28)36-2)31(38-32(34)24-11-7-4-8-12-24)23-13-15-26(16-14-23)37-21-22-9-5-3-6-10-22/h3-20,31H,21H2,1-2H3/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.57 g/mol  logS: -7.99411  SlogP: 7.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146573  Sterimol/B1: 2.197  Sterimol/B2: 5.29996  Sterimol/B3: 6.35446
  Sterimol/B4: 14.3872  Sterimol/L: 19.8142 
 
 Surface and Volume Properties
  Accessible surface: 849.968  Positive charged surface: 538.714  Negative charged surface: 301.315  Volume: 491.125
  Hydrophobic surface: 797.723  Hydrophilic surface: 52.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.