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CHEMBRIDGE-ZINC02931862

 MMsINC code: MMs00742125
Type: Neutral
Formula: C14H19Cl2NO
SMILES:   Clc1c(OCCCN2CCCCC2)cccc1Cl
InChI:   InChI=1/C14H19Cl2NO/c15-12-6-4-7-13(14(12)16)18-11-5-10-17-8-2-1-3-9-17/h4,6-7H,1-3,5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.218 g/mol  logS: -3.75765  SlogP: 4.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326445  Sterimol/B1: 2.49662  Sterimol/B2: 2.75524  Sterimol/B3: 3.59215
  Sterimol/B4: 6.26167  Sterimol/L: 16.8899 
 
 Surface and Volume Properties
  Accessible surface: 530.888  Positive charged surface: 326.914  Negative charged surface: 203.974  Volume: 270.375
  Hydrophobic surface: 527.802  Hydrophilic surface: 3.086
 
 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


MMs00742126
CHEMBRIDGE-ZINC02931862