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PUBCHEM-ZINC06883639

 MMsINC code: MMs03887824
Type: Ionized
Formula: C12H20NO+
SMILES:   O(C)c1cc(ccc1)C[NH2+]CC(C)C
InChI:   InChI=1/C12H19NO/c1-10(2)8-13-9-11-5-4-6-12(7-11)14-3/h4-7,10,13H,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.88212  SlogP: 1.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836601  Sterimol/B1: 3.09238  Sterimol/B2: 3.45886  Sterimol/B3: 3.89938
  Sterimol/B4: 5.32318  Sterimol/L: 14.47 
 
 Surface and Volume Properties
  Accessible surface: 460.366  Positive charged surface: 354.356  Negative charged surface: 106.01  Volume: 223
  Hydrophobic surface: 391.618  Hydrophilic surface: 68.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03887823
PUBCHEM-ZINC06883639