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CHEMBLOCK-ZINC00754398

 MMsINC code: MMs00509217
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1CCN
InChI:   InChI=1/C12H14N2O2/c1-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.99741  SlogP: 1.67569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529306  Sterimol/B1: 2.62162  Sterimol/B2: 2.83432  Sterimol/B3: 3.71194
  Sterimol/B4: 6.10961  Sterimol/L: 11.8332 
 
 Surface and Volume Properties
  Accessible surface: 435.007  Positive charged surface: 284.942  Negative charged surface: 145.568  Volume: 211.625
  Hydrophobic surface: 254.622  Hydrophilic surface: 180.385
 
 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: no related molecules available.