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PUBCHEM-ZINC02506187

 MMsINC code: MMs02890241
Type: Neutral
Formula: C16H18NO3P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)N1CCCC1
InChI:   InChI=1/C16H18NO3P/c18-21(17-13-7-8-14-17,19-15-9-3-1-4-10-15)20-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.298 g/mol  logS: -3.34079  SlogP: 3.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094152  Sterimol/B1: 2.58344  Sterimol/B2: 3.34535  Sterimol/B3: 4.03829
  Sterimol/B4: 6.21598  Sterimol/L: 14.3286 
 
 Surface and Volume Properties
  Accessible surface: 498.182  Positive charged surface: 303.753  Negative charged surface: 194.429  Volume: 281.5
  Hydrophobic surface: 458.533  Hydrophilic surface: 39.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.