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CHEMBRIDGE-ZINC02822524

 MMsINC code: MMs00719335
Type: Neutral
Formula: C13H18Cl3NO
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCCNC(CC)C
InChI:   InChI=1/C13H18Cl3NO/c1-3-9(2)17-5-4-6-18-13-11(15)7-10(14)8-12(13)16/h7-9,17H,3-6H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.652 g/mol  logS: -4.46303  SlogP: 4.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373216  Sterimol/B1: 3.02198  Sterimol/B2: 3.06452  Sterimol/B3: 3.20577
  Sterimol/B4: 6.36993  Sterimol/L: 17.0573 
 
 Surface and Volume Properties
  Accessible surface: 553.721  Positive charged surface: 277.537  Negative charged surface: 276.185  Volume: 282.625
  Hydrophobic surface: 494.532  Hydrophilic surface: 59.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00719336
CHEMBRIDGE-ZINC02822524