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PUBCHEM-ZINC03869638

 MMsINC code: MMs03078735
Type: Ionized
Formula: C13H21ClNO+
SMILES:   Clc1cc(ccc1)C(O)C([NH2+]C(C)(C)C)C
InChI:   InChI=1/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/p+1/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.77 g/mol  logS: -2.94158  SlogP: 2.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145677  Sterimol/B1: 2.22725  Sterimol/B2: 2.97053  Sterimol/B3: 4.50902
  Sterimol/B4: 7.58385  Sterimol/L: 13.1348 
 
 Surface and Volume Properties
  Accessible surface: 467.766  Positive charged surface: 278.63  Negative charged surface: 189.136  Volume: 252.125
  Hydrophobic surface: 366.372  Hydrophilic surface: 101.394
 
 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:


MMs03078734
PUBCHEM-ZINC03869638