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CHEMBRIDGE-ZINC01133869

 MMsINC code: MMs00667947
Type: Neutral
Formula: C18H11ClN2O6
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1cc(ccc1[N+](=O)[O-])C=O)=O
InChI:   InChI=1/C18H11ClN2O6/c1-10-16(17(20-27-10)12-4-2-3-5-13(12)19)18(23)26-15-8-11(9-22)6-7-14(15)21(24)25/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=115.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.747 g/mol  logS: -6.38449  SlogP: 4.24332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719502  Sterimol/B1: 2.36047  Sterimol/B2: 3.12789  Sterimol/B3: 4.35802
  Sterimol/B4: 10.2023  Sterimol/L: 13.1328 
 
 Surface and Volume Properties
  Accessible surface: 571.479  Positive charged surface: 237.992  Negative charged surface: 333.487  Volume: 321.625
  Hydrophobic surface: 408.021  Hydrophilic surface: 163.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.