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ASINEX-ZINC02821430

 MMsINC code: MMs00278626
Type: Neutral
Formula: C13H8ClNO5
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\[N+](=O)[O-]
InChI:   InChI=1/C13H8ClNO5/c14-11-3-1-8(7-10(11)13(16)17)12-4-2-9(20-12)5-6-15(18)19/h1-7H,(H,16,17)/b6-5+

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Potential Energy
Epot(MMFF94)=66.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.662 g/mol  logS: -5.24216  SlogP: 3.5456  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.02713e-07  Sterimol/B1: 2.09733  Sterimol/B2: 2.09882  Sterimol/B3: 3.01104
  Sterimol/B4: 7.27291  Sterimol/L: 15.6166 
 
 Surface and Volume Properties
  Accessible surface: 490.981  Positive charged surface: 207.62  Negative charged surface: 283.361  Volume: 242
  Hydrophobic surface: 311.105  Hydrophilic surface: 179.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00278627
ASINEX-ZINC02821430