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ASINEX-ZINC00873830

 MMsINC code: MMs00202965
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)CCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -1.48158  SlogP: 2.55467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612494  Sterimol/B1: 2.37715  Sterimol/B2: 2.74659  Sterimol/B3: 3.11727
  Sterimol/B4: 7.71711  Sterimol/L: 12.6019 
 
 Surface and Volume Properties
  Accessible surface: 423.179  Positive charged surface: 273.216  Negative charged surface: 145.213  Volume: 204.25
  Hydrophobic surface: 309.377  Hydrophilic surface: 113.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00202966
ASINEX-ZINC00873830