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CHEMBRIDGE-ZINC02898111

 MMsINC code: MMs00738246
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cccc(Cl)c1OCCCNCCCC
InChI:   InChI=1/C13H19Cl2NO/c1-2-3-8-16-9-5-10-17-13-11(14)6-4-7-12(13)15/h4,6-7,16H,2-3,5,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.91675  SlogP: 4.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280068  Sterimol/B1: 2.83284  Sterimol/B2: 2.92457  Sterimol/B3: 4.70397
  Sterimol/B4: 4.79086  Sterimol/L: 18.4229 
 
 Surface and Volume Properties
  Accessible surface: 543.149  Positive charged surface: 325.896  Negative charged surface: 217.253  Volume: 266
  Hydrophobic surface: 495.703  Hydrophilic surface: 47.446
 
 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


MMs00738247
CHEMBRIDGE-ZINC02898111