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NCID-ZINC01584270

 MMsINC code: MMs02240964
Type: Neutral
Formula: C20H17Cl2NO
SMILES:   Clc1ccc(cc1)-c1c(c2n(CCC2)c1CO)-c1ccc(Cl)cc1
InChI:   InChI=1/C20H17Cl2NO/c21-15-7-3-13(4-8-15)19-17-2-1-11-23(17)18(12-24)20(19)14-5-9-16(22)10-6-14/h3-10,24H,1-2,11-12H2

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Potential Energy
Epot(MMFF94)=68.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.268 g/mol  logS: -6.50595  SlogP: 6.10017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160344  Sterimol/B1: 2.30807  Sterimol/B2: 4.78097  Sterimol/B3: 5.44948
  Sterimol/B4: 7.769  Sterimol/L: 14.2124 
 
 Surface and Volume Properties
  Accessible surface: 596.534  Positive charged surface: 329.382  Negative charged surface: 267.152  Volume: 332.75
  Hydrophobic surface: 528.604  Hydrophilic surface: 67.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.