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ENAMINE-ZINC05834513

 MMsINC code: MMs01642100
Type: Neutral
Formula: C18H23Cl2NO3
SMILES:   Clc1cc(ccc1Cl)CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C18H23Cl2NO3/c1-11-4-3-5-16(12(11)2)21-17(22)10-24-18(23)9-13-6-7-14(19)15(20)8-13/h6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,21,22)/t11-,12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.292 g/mol  logS: -5.65736  SlogP: 4.01997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416918  Sterimol/B1: 2.38724  Sterimol/B2: 3.42415  Sterimol/B3: 4.72692
  Sterimol/B4: 5.25718  Sterimol/L: 19.8591 
 
 Surface and Volume Properties
  Accessible surface: 641.883  Positive charged surface: 364.057  Negative charged surface: 277.826  Volume: 341.125
  Hydrophobic surface: 530.135  Hydrophilic surface: 111.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.