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CHEMBRIDGE-ZINC02899253

 MMsINC code: MMs00738538
Type: Neutral
Formula: C12H17Cl2NO2
SMILES:   Clc1c(OCCCCNCCO)cccc1Cl
InChI:   InChI=1/C12H17Cl2NO2/c13-10-4-3-5-11(12(10)14)17-9-2-1-6-15-7-8-16/h3-5,15-16H,1-2,6-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.179 g/mol  logS: -2.87178  SlogP: 2.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186375  Sterimol/B1: 2.42635  Sterimol/B2: 2.55898  Sterimol/B3: 2.8923
  Sterimol/B4: 6.52498  Sterimol/L: 18.0103 
 
 Surface and Volume Properties
  Accessible surface: 535.707  Positive charged surface: 328.931  Negative charged surface: 206.776  Volume: 255.5
  Hydrophobic surface: 464.045  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


MMs00738539
CHEMBRIDGE-ZINC02899253