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PUBCHEM-ZINC03133960

 MMsINC code: MMs02999525
Type: Neutral
Formula: C14H11NO3
SMILES:   OC(=O)c1ccc(/[N+](/[O-])=C/c2ccccc2)cc1
InChI:   InChI=1/C14H11NO3/c16-14(17)12-6-8-13(9-7-12)15(18)10-11-4-2-1-3-5-11/h1-10H,(H,16,17)/b15-10-

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Potential Energy
Epot(MMFF94)=94.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -3.61231  SlogP: 2.6457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136728  Sterimol/B1: 2.35171  Sterimol/B2: 2.94596  Sterimol/B3: 3.75506
  Sterimol/B4: 3.92157  Sterimol/L: 15.9749 
 
 Surface and Volume Properties
  Accessible surface: 455.976  Positive charged surface: 225.843  Negative charged surface: 230.133  Volume: 226.625
  Hydrophobic surface: 335.481  Hydrophilic surface: 120.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02999526
PUBCHEM-ZINC03133960