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CHEMBRIDGE-ZINC02901819

 MMsINC code: MMs00739269
Type: Neutral
Formula: C14H21Cl2NO2
SMILES:   Clc1c(OCCCCCCNCCO)cccc1Cl
InChI:   InChI=1/C14H21Cl2NO2/c15-12-6-5-7-13(14(12)16)19-11-4-2-1-3-8-17-9-10-18/h5-7,17-18H,1-4,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.233 g/mol  logS: -3.27532  SlogP: 3.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149101  Sterimol/B1: 2.4123  Sterimol/B2: 2.55986  Sterimol/B3: 2.90724
  Sterimol/B4: 6.52862  Sterimol/L: 20.5179 
 
 Surface and Volume Properties
  Accessible surface: 596.998  Positive charged surface: 381.735  Negative charged surface: 215.263  Volume: 290.5
  Hydrophobic surface: 525.336  Hydrophilic surface: 71.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00739270
CHEMBRIDGE-ZINC02901819