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NCID-ZINC01655745

 MMsINC code: MMs02294343
Type: Neutral
Formula: C27H26NO3P
SMILES:   P(OCc1ccccc1)(OCc1ccccc1)(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H26NO3P/c29-32(30-21-23-13-5-1-6-14-23,31-22-24-15-7-2-8-16-24)27(25-17-9-3-10-18-25)28-26-19-11-4-12-20-26/h1-20,27-28H,21-22H2/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=132.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.483 g/mol  logS: -6.38661  SlogP: 6.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319727  Sterimol/B1: 3.5763  Sterimol/B2: 3.59853  Sterimol/B3: 7.30551
  Sterimol/B4: 10.799  Sterimol/L: 16.9379 
 
 Surface and Volume Properties
  Accessible surface: 766.25  Positive charged surface: 421.973  Negative charged surface: 344.277  Volume: 436.625
  Hydrophobic surface: 732.346  Hydrophilic surface: 33.904
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.