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IBS-ZINC01796520

 MMsINC code: MMs01775310
Type: Neutral
Formula: C15H11ClN2O3
SMILES:   Clc1ccc(-n2c3c(ccc(O)c3)c([N+](=O)[O-])c2C)cc1
InChI:   InChI=1/C15H11ClN2O3/c1-9-15(18(20)21)13-7-6-12(19)8-14(13)17(9)11-4-2-10(16)3-5-11/h2-8,19H,1H3

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Potential Energy
Epot(MMFF94)=90.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.717 g/mol  logS: -4.86861  SlogP: 4.20612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962115  Sterimol/B1: 2.4506  Sterimol/B2: 3.02753  Sterimol/B3: 3.61315
  Sterimol/B4: 8.43445  Sterimol/L: 13.7655 
 
 Surface and Volume Properties
  Accessible surface: 499.918  Positive charged surface: 203.868  Negative charged surface: 290.486  Volume: 261.375
  Hydrophobic surface: 365.876  Hydrophilic surface: 134.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.