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NCID-ZINC01556592

 MMsINC code: MMs02220003
Type: Neutral
Formula: C14H11NO3
SMILES:   O=C(C)c1ccc(cc1)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11NO3/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15(17)18/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=91.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -4.91376  SlogP: 3.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603222  Sterimol/B1: 2.55474  Sterimol/B2: 3.40222  Sterimol/B3: 4.22896
  Sterimol/B4: 4.40733  Sterimol/L: 14.4124 
 
 Surface and Volume Properties
  Accessible surface: 438.018  Positive charged surface: 211.652  Negative charged surface: 223.403  Volume: 224.875
  Hydrophobic surface: 335.98  Hydrophilic surface: 102.038
 
 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.