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PUBCHEM-ZINC03642464

 MMsINC code: MMs03031802
Type: Ionized
Formula: C18H23ClNO+
SMILES:   Clc1ccc(cc1)C(O)(C(C[NH+](C)C)C)c1ccccc1
InChI:   InChI=1/C18H22ClNO/c1-14(13-20(2)3)18(21,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12,14,21H,13H2,1-3H3/p+1/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.841 g/mol  logS: -3.93513  SlogP: 2.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226162  Sterimol/B1: 2.00321  Sterimol/B2: 3.58586  Sterimol/B3: 4.44542
  Sterimol/B4: 10.3114  Sterimol/L: 13.5224 
 
 Surface and Volume Properties
  Accessible surface: 547.003  Positive charged surface: 347.314  Negative charged surface: 199.689  Volume: 316.5
  Hydrophobic surface: 463.691  Hydrophilic surface: 83.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03031801
PUBCHEM-ZINC03642464