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ENAMINE-ZINC04870692

 MMsINC code: MMs01560718
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C18H20ClNO3/c1-12-16(13(2)23-20-12)11-22-17(21)18(9-3-4-10-18)14-5-7-15(19)8-6-14/h5-8H,3-4,9-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.93534  SlogP: 4.76644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14523  Sterimol/B1: 3.0678  Sterimol/B2: 4.17615  Sterimol/B3: 5.04265
  Sterimol/B4: 7.09969  Sterimol/L: 12.6096 
 
 Surface and Volume Properties
  Accessible surface: 555.552  Positive charged surface: 282.314  Negative charged surface: 273.238  Volume: 316.875
  Hydrophobic surface: 502.293  Hydrophilic surface: 53.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.