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PUBCHEM-ZINC03869639

 MMsINC code: MMs03078737
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)=48.9348 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: 0.144827  Sterimol/B1: 2.25618  Sterimol/B2: 2.82347  Sterimol/B3: 5.1388
  Sterimol/B4: 5.27899  Sterimol/L: 13.722 
 
 Surface and Volume Properties
  Accessible surface: 475.952  Positive charged surface: 281.867  Negative charged surface: 194.085  Volume: 254.875
  Hydrophobic surface: 373.72  Hydrophilic surface: 102.232
 
 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:


MMs03078736
PUBCHEM-ZINC03869639