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MAYBRIDGE-ZINC04334923

 MMsINC code: MMs02167965
Type: Neutral
Formula: C12H12N2O4
SMILES:   O1CC\C(=C(/Nc2ccc([N+](=O)[O-])cc2)\C)\C1=O
InChI:   InChI=1/C12H12N2O4/c1-8(11-6-7-18-12(11)15)13-9-2-4-10(5-3-9)14(16)17/h2-5,13H,6-7H2,1H3/b11-8-

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Potential Energy
Epot(MMFF94)=78.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.99882  SlogP: 2.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120484  Sterimol/B1: 2.32613  Sterimol/B2: 2.32954  Sterimol/B3: 5.31655
  Sterimol/B4: 5.33449  Sterimol/L: 14.5129 
 
 Surface and Volume Properties
  Accessible surface: 439.58  Positive charged surface: 234.669  Negative charged surface: 204.911  Volume: 221.5
  Hydrophobic surface: 286.495  Hydrophilic surface: 153.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02167966
MAYBRIDGE-ZINC04334923