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NCID-ZINC01556173

 MMsINC code: MMs02219703
Type: Neutral
Formula: C15H13NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1CC1c1ccccc1
InChI:   InChI=1/C15H13NO2/c17-16(18)13-8-6-12(7-9-13)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -5.07959  SlogP: 3.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30535  Sterimol/B1: 2.56528  Sterimol/B2: 3.47156  Sterimol/B3: 4.02742
  Sterimol/B4: 7.41461  Sterimol/L: 11.26 
 
 Surface and Volume Properties
  Accessible surface: 446.57  Positive charged surface: 228.124  Negative charged surface: 218.446  Volume: 233
  Hydrophobic surface: 347.65  Hydrophilic surface: 98.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.