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NCID-ZINC01640549

 MMsINC code: MMs02282572
Type: Neutral
Formula: C17H13NO3
SMILES:   O=C/1c2cc([N+](=O)[O-])ccc2CC\C\1=C/c1ccccc1
InChI:   InChI=1/C17H13NO3/c19-17-14(10-12-4-2-1-3-5-12)7-6-13-8-9-15(18(20)21)11-16(13)17/h1-5,8-11H,6-7H2/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -5.14257  SlogP: 3.80727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540095  Sterimol/B1: 3.17248  Sterimol/B2: 3.24173  Sterimol/B3: 3.70645
  Sterimol/B4: 4.54565  Sterimol/L: 16.3892 
 
 Surface and Volume Properties
  Accessible surface: 495.393  Positive charged surface: 234.966  Negative charged surface: 260.427  Volume: 261.125
  Hydrophobic surface: 377.17  Hydrophilic surface: 118.223
 
 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.