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ENAMINE-ZINC03757837

 MMsINC code: MMs01526459
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C13H13NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/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)=56.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.65975  SlogP: 3.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07503  Sterimol/B1: 2.03077  Sterimol/B2: 3.62494  Sterimol/B3: 4.67239
  Sterimol/B4: 6.87733  Sterimol/L: 12.2284 
 
 Surface and Volume Properties
  Accessible surface: 424.968  Positive charged surface: 259.595  Negative charged surface: 159.981  Volume: 210.875
  Hydrophobic surface: 281.173  Hydrophilic surface: 143.795
 
 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


MMs01526460
ENAMINE-ZINC03757837