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CHEMBRIDGE-ZINC05013288

 MMsINC code: MMs00826280
Type: Ionized
Formula: C15H25ClNO+
SMILES:   Clc1cc(ccc1OCCC[NH2+]C)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.824 g/mol  logS: -4.64867  SlogP: 2.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313755  Sterimol/B1: 3.64313  Sterimol/B2: 3.67238  Sterimol/B3: 4.27011
  Sterimol/B4: 4.63544  Sterimol/L: 18.4116 
 
 Surface and Volume Properties
  Accessible surface: 564.166  Positive charged surface: 411.12  Negative charged surface: 153.046  Volume: 291.375
  Hydrophobic surface: 452.912  Hydrophilic surface: 111.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00826279
CHEMBRIDGE-ZINC05013288