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CHEMBRIDGE-ZINC02930956

 MMsINC code: MMs00741927
Type: Neutral
Formula: C13H18Cl3NO
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCCNCCCC
InChI:   InChI=1/C13H18Cl3NO/c1-2-3-5-17-6-4-7-18-13-11(15)8-10(14)9-12(13)16/h8-9,17H,2-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.652 g/mol  logS: -4.65104  SlogP: 4.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282597  Sterimol/B1: 2.85735  Sterimol/B2: 3.23696  Sterimol/B3: 4.70116
  Sterimol/B4: 4.79249  Sterimol/L: 19.5947 
 
 Surface and Volume Properties
  Accessible surface: 563.265  Positive charged surface: 300.422  Negative charged surface: 262.843  Volume: 280.375
  Hydrophobic surface: 516.989  Hydrophilic surface: 46.276
 
 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


MMs00741928
CHEMBRIDGE-ZINC02930956