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ASINEX-ZINC04487102

 MMsINC code: MMs00340674
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-8(2)12-10(5-7)11(13(15)16)6-9(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)=54.3665 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: 0.0244582  Sterimol/B1: 2.50138  Sterimol/B2: 2.5127  Sterimol/B3: 4.81488
  Sterimol/B4: 6.10872  Sterimol/L: 11.9147 
 
 Surface and Volume Properties
  Accessible surface: 433.062  Positive charged surface: 266.302  Negative charged surface: 161.45  Volume: 213.625
  Hydrophobic surface: 335.165  Hydrophilic surface: 97.897
 
 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


MMs00340675
ASINEX-ZINC04487102