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CHEMBRIDGE-ZINC02902105

 MMsINC code: MMs00739355
Type: Neutral
Formula: C14H21Cl2NO
SMILES:   Clc1cc(Cl)ccc1OCCCCNCCCC
InChI:   InChI=1/C14H21Cl2NO/c1-2-3-8-17-9-4-5-10-18-14-7-6-12(15)11-13(14)16/h6-7,11,17H,2-5,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.234 g/mol  logS: -4.11852  SlogP: 4.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135226  Sterimol/B1: 2.38645  Sterimol/B2: 2.43304  Sterimol/B3: 3.44865
  Sterimol/B4: 5.63729  Sterimol/L: 20.7946 
 
 Surface and Volume Properties
  Accessible surface: 586.415  Positive charged surface: 352.395  Negative charged surface: 234.02  Volume: 283
  Hydrophobic surface: 542.9  Hydrophilic surface: 43.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00739356
CHEMBRIDGE-ZINC02902105