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NCID-ZINC01621443

 MMsINC code: MMs02269375
Type: Neutral
Formula: C8H6ClNO5
SMILES:   Clc1cc(O)c(OC)c([N+](=O)[O-])c1C=O
InChI:   InChI=1/C8H6ClNO5/c1-15-8-6(12)2-5(9)4(3-11)7(8)10(13)14/h2-3,12H,1H3

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Potential Energy
Epot(MMFF94)=63.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.591 g/mol  logS: -2.60394  SlogP: 1.7749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870355  Sterimol/B1: 2.11939  Sterimol/B2: 3.88087  Sterimol/B3: 3.95769
  Sterimol/B4: 5.3116  Sterimol/L: 10.8395 
 
 Surface and Volume Properties
  Accessible surface: 375.075  Positive charged surface: 188.287  Negative charged surface: 186.788  Volume: 175.875
  Hydrophobic surface: 204.967  Hydrophilic surface: 170.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.