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NCID-ZINC01642294

 MMsINC code: MMs02284171
Type: Neutral
Formula: C16H15O2P
SMILES:   P1(OC(C=C1C)c1ccccc1)(=O)c1ccccc1
InChI:   InChI=1/C16H15O2P/c1-13-12-16(14-8-4-2-5-9-14)18-19(13,17)15-10-6-3-7-11-15/h2-12,16H,1H3/t16-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.268 g/mol  logS: -3.67615  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982299  Sterimol/B1: 2.27932  Sterimol/B2: 2.35323  Sterimol/B3: 5.02325
  Sterimol/B4: 7.68901  Sterimol/L: 15.0065 
 
 Surface and Volume Properties
  Accessible surface: 499.057  Positive charged surface: 257.665  Negative charged surface: 241.392  Volume: 265.125
  Hydrophobic surface: 444.726  Hydrophilic surface: 54.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.