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PUBCHEM-ZINC05278456

 MMsINC code: MMs03230898
Type: Neutral
Formula: C15H11NO3
SMILES:   O=C(\C=C\c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H11NO3/c17-15(11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)16(18)19/h1-11H/b11-10+

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Potential Energy
Epot(MMFF94)=81.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.75374  SlogP: 3.4909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990253  Sterimol/B1: 3.03724  Sterimol/B2: 3.05348  Sterimol/B3: 4.84085
  Sterimol/B4: 4.85626  Sterimol/L: 14.6874 
 
 Surface and Volume Properties
  Accessible surface: 476.477  Positive charged surface: 210.949  Negative charged surface: 265.528  Volume: 238.875
  Hydrophobic surface: 381.683  Hydrophilic surface: 94.794
 
 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.