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NCID-ZINC01603158

 MMsINC code: MMs02255901
Type: Neutral
Formula: C10H12NO3P
SMILES:   P(OCC#N)(OCC)(=O)c1ccccc1
InChI:   InChI=1/C10H12NO3P/c1-2-13-15(12,14-9-8-11)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=25.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.184 g/mol  logS: -2.13982  SlogP: 1.01148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744766  Sterimol/B1: 2.30952  Sterimol/B2: 3.4012  Sterimol/B3: 4.04714
  Sterimol/B4: 8.59899  Sterimol/L: 12.3074 
 
 Surface and Volume Properties
  Accessible surface: 451.562  Positive charged surface: 252.312  Negative charged surface: 199.25  Volume: 210.625
  Hydrophobic surface: 299.188  Hydrophilic surface: 152.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.