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ENAMINE-ZINC05257158

 MMsINC code: MMs01602554
Type: Neutral
Formula: C16H13NO3
SMILES:   O=C(\C(=C/c1ccc([N+](=O)[O-])cc1)\C)c1ccccc1
InChI:   InChI=1/C16H13NO3/c1-12(16(18)14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)17(19)20/h2-11H,1H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -4.77069  SlogP: 3.881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190595  Sterimol/B1: 2.1221  Sterimol/B2: 3.20787  Sterimol/B3: 3.59117
  Sterimol/B4: 4.78793  Sterimol/L: 16.3034 
 
 Surface and Volume Properties
  Accessible surface: 480.244  Positive charged surface: 211.574  Negative charged surface: 268.67  Volume: 252.75
  Hydrophobic surface: 364.733  Hydrophilic surface: 115.511
 
 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.