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PUBCHEM-ZINC06069188

 MMsINC code: MMs03522099
Type: Neutral
Formula: C12H16N2O2
SMILES:   Oc1c(O)c(c2[nH]cc(c2c1C)CCN)C
InChI:   InChI=1/C12H16N2O2/c1-6-9-8(3-4-13)5-14-10(9)7(2)12(16)11(6)15/h5,14-16H,3-4,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -0.99821  SlogP: 1.69711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681927  Sterimol/B1: 2.53511  Sterimol/B2: 2.77118  Sterimol/B3: 3.125
  Sterimol/B4: 6.80712  Sterimol/L: 12.6015 
 
 Surface and Volume Properties
  Accessible surface: 430.011  Positive charged surface: 305.168  Negative charged surface: 119.967  Volume: 215.25
  Hydrophobic surface: 243.324  Hydrophilic surface: 186.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03522100
PUBCHEM-ZINC06069188