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CHEMBRIDGE-ZINC02898632

 MMsINC code: MMs00738366
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cc(Cl)ccc1OCCCNCCCC
InChI:   InChI=1/C13H19Cl2NO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.91675  SlogP: 4.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147857  Sterimol/B1: 2.3944  Sterimol/B2: 2.41642  Sterimol/B3: 4.15967
  Sterimol/B4: 4.89863  Sterimol/L: 19.5849 
 
 Surface and Volume Properties
  Accessible surface: 549.689  Positive charged surface: 324.975  Negative charged surface: 224.714  Volume: 266.375
  Hydrophobic surface: 507.173  Hydrophilic surface: 42.516
 
 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


MMs00738367
CHEMBRIDGE-ZINC02898632