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PUBCHEM-ZINC02042684

 MMsINC code: MMs02863713
Type: Ionized
Formula: C19H25ClNO+
SMILES:   Clc1ccc(cc1)C(O)(CC[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C19H24ClNO/c1-3-21(4-2)15-14-19(22,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,22H,3-4,14-15H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.868 g/mol  logS: -4.38778  SlogP: 3.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15707  Sterimol/B1: 2.8885  Sterimol/B2: 3.84358  Sterimol/B3: 3.9216
  Sterimol/B4: 9.09447  Sterimol/L: 14.5131 
 
 Surface and Volume Properties
  Accessible surface: 593.378  Positive charged surface: 362.08  Negative charged surface: 231.298  Volume: 331.875
  Hydrophobic surface: 510.783  Hydrophilic surface: 82.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02863712
PUBCHEM-ZINC02042684