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ASINEX-ZINC06678021

 MMsINC code: MMs00442404
Type: Neutral
Formula: C12H18ClNO2
SMILES:   Clc1cc(N)ccc1OCCC(OC)(C)C
InChI:   InChI=1/C12H18ClNO2/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=68.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.734 g/mol  logS: -2.88926  SlogP: 3.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052103  Sterimol/B1: 3.46685  Sterimol/B2: 3.58807  Sterimol/B3: 4.19796
  Sterimol/B4: 4.84587  Sterimol/L: 14.369 
 
 Surface and Volume Properties
  Accessible surface: 478.219  Positive charged surface: 311.076  Negative charged surface: 167.144  Volume: 237.875
  Hydrophobic surface: 376.521  Hydrophilic surface: 101.698
 
 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.