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CHEMBRIDGE-ZINC02823112

 MMsINC code: MMs00719708
Type: Neutral
Formula: C15H21Cl2NO2
SMILES:   Clc1ccc(Cl)cc1OCCCN1CC(OC(C1)C)C
InChI:   InChI=1/C15H21Cl2NO2/c1-11-9-18(10-12(2)20-11)6-3-7-19-15-8-13(16)4-5-14(15)17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.244 g/mol  logS: -3.9494  SlogP: 3.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378066  Sterimol/B1: 2.79674  Sterimol/B2: 3.2652  Sterimol/B3: 3.79859
  Sterimol/B4: 6.78315  Sterimol/L: 17.1505 
 
 Surface and Volume Properties
  Accessible surface: 582.83  Positive charged surface: 345.934  Negative charged surface: 236.896  Volume: 298.625
  Hydrophobic surface: 527.452  Hydrophilic surface: 55.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00719709
CHEMBRIDGE-ZINC02823112