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PUBCHEM-ZINC06020984

 MMsINC code: MMs03496186
Type: Ionized
Formula: C10H16NO2+
SMILES:   Oc1cc(ccc1O)CC([NH2+]C)C
InChI:   InChI=1/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -0.76577  SlogP: 0.22197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175875  Sterimol/B1: 2.70841  Sterimol/B2: 3.25537  Sterimol/B3: 3.88893
  Sterimol/B4: 5.23381  Sterimol/L: 11.7632 
 
 Surface and Volume Properties
  Accessible surface: 398.946  Positive charged surface: 294.363  Negative charged surface: 104.584  Volume: 191
  Hydrophobic surface: 253.45  Hydrophilic surface: 145.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03496185
PUBCHEM-ZINC06020984