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PUBCHEM-ZINC00968505

 MMsINC code: MMs02746139
Type: Neutral
Formula: C13H13NO3
SMILES:   O=C/1CCCC\C\1=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H13NO3/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1,3,5,7,9H,2,4,6,8H2/b11-9-

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Potential Energy
Epot(MMFF94)=91.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -3.6251  SlogP: 3.1213  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113464  Sterimol/B1: 2.50758  Sterimol/B2: 2.59759  Sterimol/B3: 4.2422
  Sterimol/B4: 6.51561  Sterimol/L: 12.0261 
 
 Surface and Volume Properties
  Accessible surface: 422.766  Positive charged surface: 245.749  Negative charged surface: 177.016  Volume: 215
  Hydrophobic surface: 334.657  Hydrophilic surface: 88.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.