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NCID-ZINC01572983

 MMsINC code: MMs02232541
Type: Neutral
Formula: C16H18NO4P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)\N=C(/OCC)\C
InChI:   InChI=1/C16H18NO4P/c1-3-19-14(2)17-22(18,20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13H,3H2,1-2H3/b17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.297 g/mol  logS: -3.96497  SlogP: 3.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15735  Sterimol/B1: 2.04628  Sterimol/B2: 2.53642  Sterimol/B3: 5.50248
  Sterimol/B4: 9.78553  Sterimol/L: 14.3952 
 
 Surface and Volume Properties
  Accessible surface: 558.873  Positive charged surface: 326.235  Negative charged surface: 232.639  Volume: 300
  Hydrophobic surface: 492.382  Hydrophilic surface: 66.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.