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CHEMBLOCK-ZINC04548171

 MMsINC code: MMs00556254
Type: Neutral
Formula: C10H13ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1NCCOCCO
InChI:   InChI=1/C10H13ClN2O4/c11-9-7-8(13(15)16)1-2-10(9)12-3-5-17-6-4-14/h1-2,7,12,14H,3-6H2

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Potential Energy
Epot(MMFF94)=74.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.677 g/mol  logS: -2.64596  SlogP: 1.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670511  Sterimol/B1: 2.85658  Sterimol/B2: 3.1797  Sterimol/B3: 4.19821
  Sterimol/B4: 5.33131  Sterimol/L: 15.1812 
 
 Surface and Volume Properties
  Accessible surface: 485.045  Positive charged surface: 274.442  Negative charged surface: 210.602  Volume: 222.75
  Hydrophobic surface: 335.336  Hydrophilic surface: 149.709
 
 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: no related molecules available.