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CHEMBRIDGE-ZINC02824123

 MMsINC code: MMs00720450
Type: Neutral
Formula: C14H21Cl2NO2
SMILES:   Clc1ccc(Cl)cc1OCCOCCNC(CC)C
InChI:   InChI=1/C14H21Cl2NO2/c1-3-11(2)17-6-7-18-8-9-19-14-10-12(15)4-5-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.233 g/mol  logS: -3.66961  SlogP: 3.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103213  Sterimol/B1: 3.76953  Sterimol/B2: 4.40514  Sterimol/B3: 4.60317
  Sterimol/B4: 6.07174  Sterimol/L: 15.9488 
 
 Surface and Volume Properties
  Accessible surface: 594.824  Positive charged surface: 359.126  Negative charged surface: 235.698  Volume: 293.5
  Hydrophobic surface: 542.807  Hydrophilic surface: 52.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00720451
CHEMBRIDGE-ZINC02824123