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NCID-ZINC01647293

 MMsINC code: MMs02287822
Type: Neutral
Formula: C22H17OP
SMILES:   P1(=O)(C(=CC=C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17OP/c23-24(20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)16-17-22(24)19-12-6-2-7-13-19/h1-17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.351 g/mol  logS: -5.7535  SlogP: 4.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100828  Sterimol/B1: 3.45064  Sterimol/B2: 3.95611  Sterimol/B3: 4.94115
  Sterimol/B4: 7.00388  Sterimol/L: 16.2533 
 
 Surface and Volume Properties
  Accessible surface: 573.761  Positive charged surface: 282.523  Negative charged surface: 291.238  Volume: 330.625
  Hydrophobic surface: 549.336  Hydrophilic surface: 24.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.