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CHEMBRIDGE-ZINC05013288

 MMsINC code: MMs00826279
Type: Neutral
Formula: C15H24ClNO
SMILES:   Clc1cc(ccc1OCCCNC)C(CC)(C)C
InChI:   InChI=1/C15H24ClNO/c1-5-15(2,3)12-7-8-14(13(16)11-12)18-10-6-9-17-4/h7-8,11,17H,5-6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.816 g/mol  logS: -4.67306  SlogP: 4.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330584  Sterimol/B1: 3.61532  Sterimol/B2: 3.63194  Sterimol/B3: 4.02066
  Sterimol/B4: 5.12133  Sterimol/L: 18.1824 
 
 Surface and Volume Properties
  Accessible surface: 551.268  Positive charged surface: 379.674  Negative charged surface: 171.593  Volume: 284.25
  Hydrophobic surface: 468.288  Hydrophilic surface: 82.98
 
 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


MMs00826280
CHEMBRIDGE-ZINC05013288