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PUBCHEM-ZINC06349994

 MMsINC code: MMs03679987
Type: Ionized
Formula: C12H18NO2+
SMILES:   O(C(=O)C([NH3+])Cc1ccc(cc1)C)CC
InChI:   InChI=1/C12H17NO2/c1-3-15-12(14)11(13)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,13H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -2.29618  SlogP: 0.71109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680098  Sterimol/B1: 2.10246  Sterimol/B2: 3.08772  Sterimol/B3: 3.32067
  Sterimol/B4: 5.52033  Sterimol/L: 15.1042 
 
 Surface and Volume Properties
  Accessible surface: 468.833  Positive charged surface: 327.885  Negative charged surface: 140.948  Volume: 223.25
  Hydrophobic surface: 356.117  Hydrophilic surface: 112.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03679986
PUBCHEM-ZINC06349994