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PUBCHEM-ZINC00126541

 MMsINC code: MMs02634365
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(C/[N+](/[O-])=C\c1ccccc1)C
InChI:   InChI=1/C10H13NO2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3/b11-8-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.94372  SlogP: 0.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420625  Sterimol/B1: 3.01253  Sterimol/B2: 3.18106  Sterimol/B3: 3.76906
  Sterimol/B4: 3.8688  Sterimol/L: 13.4191 
 
 Surface and Volume Properties
  Accessible surface: 393.949  Positive charged surface: 229.112  Negative charged surface: 164.837  Volume: 183.5
  Hydrophobic surface: 309.488  Hydrophilic surface: 84.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.