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CHEMBRIDGE-ZINC02900150

 MMsINC code: MMs00738715
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cc(Cl)ccc1OCCCNC(C)(C)C
InChI:   InChI=1/C13H19Cl2NO/c1-13(2,3)16-7-4-8-17-12-6-5-10(14)9-11(12)15/h5-6,9,16H,4,7-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.85418  SlogP: 4.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448262  Sterimol/B1: 2.39995  Sterimol/B2: 3.07926  Sterimol/B3: 4.84567
  Sterimol/B4: 6.00996  Sterimol/L: 17.0283 
 
 Surface and Volume Properties
  Accessible surface: 530.554  Positive charged surface: 281.934  Negative charged surface: 248.62  Volume: 263.125
  Hydrophobic surface: 458.661  Hydrophilic surface: 71.893
 
 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


MMs00738716
CHEMBRIDGE-ZINC02900150