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CHEMSTAR-ZINC03099446

 MMsINC code: MMs01083213
Type: Neutral
Formula: C10H12NO2P
SMILES:   P(OCC)(=O)(CC#N)c1ccccc1
InChI:   InChI=1/C10H12NO2P/c1-2-13-14(12,9-8-11)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.185 g/mol  logS: -1.88526  SlogP: 1.07988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108287  Sterimol/B1: 2.18122  Sterimol/B2: 3.21029  Sterimol/B3: 3.69232
  Sterimol/B4: 6.64205  Sterimol/L: 12.4515 
 
 Surface and Volume Properties
  Accessible surface: 424.05  Positive charged surface: 244.976  Negative charged surface: 179.074  Volume: 201.375
  Hydrophobic surface: 307.532  Hydrophilic surface: 116.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.