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PUBCHEM-ZINC05940903

 MMsINC code: MMs03454133
Type: Neutral
Formula: C12H14N2O2
SMILES:   O1C(CCC1n1c2c(cc1)cncc2)CO
InChI:   InChI=1/C12H14N2O2/c15-8-10-1-2-12(16-10)14-6-4-9-7-13-5-3-11(9)14/h3-7,10,12,15H,1-2,8H2/t10-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -0.68386  SlogP: 1.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782424  Sterimol/B1: 2.62405  Sterimol/B2: 2.78572  Sterimol/B3: 3.80814
  Sterimol/B4: 5.92224  Sterimol/L: 13.0779 
 
 Surface and Volume Properties
  Accessible surface: 427.345  Positive charged surface: 310.232  Negative charged surface: 111.302  Volume: 213
  Hydrophobic surface: 333.406  Hydrophilic surface: 93.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.