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PUBCHEM-ZINC06036786

 MMsINC code: MMs03506694
Type: Neutral
Formula: C11H14N2O2
SMILES:   Oc1cc2c([nH]cc2CC(N)C)cc1O
InChI:   InChI=1/C11H14N2O2/c1-6(12)2-7-5-13-9-4-11(15)10(14)3-8(7)9/h3-6,13-15H,2,12H2,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.00448  SlogP: 1.46877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617115  Sterimol/B1: 2.98335  Sterimol/B2: 3.07379  Sterimol/B3: 3.70098
  Sterimol/B4: 5.41215  Sterimol/L: 12.5684 
 
 Surface and Volume Properties
  Accessible surface: 410.733  Positive charged surface: 273.19  Negative charged surface: 134.642  Volume: 200.375
  Hydrophobic surface: 208.51  Hydrophilic surface: 202.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03506695
PUBCHEM-ZINC06036786