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PUBCHEM-ZINC03652442

 MMsINC code: MMs03034484
Type: Ionized
Formula: C11H16NO2+
SMILES:   O1CC[NH2+]C(C)C1c1ccc(O)cc1
InChI:   InChI=1/C11H15NO2/c1-8-11(14-7-6-12-8)9-2-4-10(13)5-3-9/h2-5,8,11-13H,6-7H2,1H3/p+1/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -1.35773  SlogP: 0.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161611  Sterimol/B1: 2.09751  Sterimol/B2: 2.78771  Sterimol/B3: 4.5967
  Sterimol/B4: 5.21551  Sterimol/L: 12.7089 
 
 Surface and Volume Properties
  Accessible surface: 402.095  Positive charged surface: 301.227  Negative charged surface: 100.869  Volume: 199.375
  Hydrophobic surface: 287.19  Hydrophilic surface: 114.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03034483
PUBCHEM-ZINC03652442