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CHEMBRIDGE-ZINC02823059

 MMsINC code: MMs00719666
Type: Neutral
Formula: C14H21Cl2NO
SMILES:   Clc1c(OCCCCNC(CC)C)cccc1Cl
InChI:   InChI=1/C14H21Cl2NO/c1-3-11(2)17-9-4-5-10-18-13-8-6-7-12(15)14(13)16/h6-8,11,17H,3-5,9-10H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.234 g/mol  logS: -3.93051  SlogP: 4.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415462  Sterimol/B1: 2.23747  Sterimol/B2: 2.56802  Sterimol/B3: 4.63153
  Sterimol/B4: 6.09016  Sterimol/L: 17.9316 
 
 Surface and Volume Properties
  Accessible surface: 559.709  Positive charged surface: 330.207  Negative charged surface: 229.502  Volume: 282.75
  Hydrophobic surface: 507.27  Hydrophilic surface: 52.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00719667
CHEMBRIDGE-ZINC02823059