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CHEMBRIDGE-ZINC02901984

 MMsINC code: MMs00739319
Type: Neutral
Formula: C14H21Cl2NO
SMILES:   Clc1cc(Cl)ccc1OCCCCN(CC)CC
InChI:   InChI=1/C14H21Cl2NO/c1-3-17(4-2)9-5-6-10-18-14-8-7-12(15)11-13(14)16/h7-8,11H,3-6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.234 g/mol  logS: -3.85969  SlogP: 4.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447236  Sterimol/B1: 2.36788  Sterimol/B2: 3.25053  Sterimol/B3: 3.79139
  Sterimol/B4: 6.85283  Sterimol/L: 17.1101 
 
 Surface and Volume Properties
  Accessible surface: 565.212  Positive charged surface: 329.046  Negative charged surface: 236.166  Volume: 284.5
  Hydrophobic surface: 519.497  Hydrophilic surface: 45.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00739320
CHEMBRIDGE-ZINC02901984