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PUBCHEM-ZINC05737642

 MMsINC code: MMs03366707
Type: Neutral
Formula: C16H18NO3PS
SMILES:   S1CCN(P(Oc2ccccc2)(Oc2ccccc2)=O)CC1
InChI:   InChI=1/C16H18NO3PS/c18-21(17-11-13-22-14-12-17,19-15-7-3-1-4-8-15)20-16-9-5-2-6-10-16/h1-10H,11-14H2

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Potential Energy
Epot(MMFF94)=62.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -3.92913  SlogP: 3.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130147  Sterimol/B1: 3.56378  Sterimol/B2: 3.82753  Sterimol/B3: 4.15273
  Sterimol/B4: 7.01299  Sterimol/L: 14.3881 
 
 Surface and Volume Properties
  Accessible surface: 531.572  Positive charged surface: 311.325  Negative charged surface: 220.247  Volume: 303.5
  Hydrophobic surface: 457.28  Hydrophilic surface: 74.292
 
 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.