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CHEMBLOCK-ZINC00104633

 MMsINC code: MMs00498017
Type: Neutral
Formula: C17H18ClNO2
SMILES:   Clc1c(c2CN(COc2cc1C)c1cc(OC)ccc1)C
InChI:   InChI=1/C17H18ClNO2/c1-11-7-16-15(12(2)17(11)18)9-19(10-21-16)13-5-4-6-14(8-13)20-3/h4-8H,9-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=127.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.789 g/mol  logS: -4.09052  SlogP: 4.58834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192632  Sterimol/B1: 2.51086  Sterimol/B2: 2.94257  Sterimol/B3: 3.11147
  Sterimol/B4: 5.75795  Sterimol/L: 16.7385 
 
 Surface and Volume Properties
  Accessible surface: 528.851  Positive charged surface: 326.918  Negative charged surface: 201.933  Volume: 287.625
  Hydrophobic surface: 489.135  Hydrophilic surface: 39.716
 
 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.