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ASINEX-ZINC00029114

 MMsINC code: MMs00059643
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(-n2c(ccc2C)C)ccc1
InChI:   InChI=1/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.14215  SlogP: 2.79234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165015  Sterimol/B1: 2.13732  Sterimol/B2: 2.69397  Sterimol/B3: 4.55086
  Sterimol/B4: 6.78873  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 429.519  Positive charged surface: 248.67  Negative charged surface: 180.849  Volume: 215.625
  Hydrophobic surface: 324.79  Hydrophilic surface: 104.729
 
 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


MMs00059644
ASINEX-ZINC00029114