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ASINEX-ZINC04384696

 MMsINC code: MMs00329454
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc2c(nc1C)c(cc(c2)C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-8(2)12-10(5-7)6-11(13(15)16)9(3)14-12/h4-6H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.8906  SlogP: 2.85826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198081  Sterimol/B1: 2.51256  Sterimol/B2: 2.53956  Sterimol/B3: 2.82895
  Sterimol/B4: 6.36472  Sterimol/L: 12.4076 
 
 Surface and Volume Properties
  Accessible surface: 429.585  Positive charged surface: 268.223  Negative charged surface: 156.375  Volume: 213.375
  Hydrophobic surface: 335.179  Hydrophilic surface: 94.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00329455
ASINEX-ZINC04384696