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ASINEX-ZINC00363057

 MMsINC code: MMs00124523
Type: Tautomer
Formula: C13H17NO2
SMILES:   O=C(\C=C(/O)\Nc1ccccc1)C(C)(C)C
InChI:   InChI=1/C13H17NO2/c1-13(2,3)11(15)9-12(16)14-10-7-5-4-6-8-10/h4-9,14,16H,1-3H3/b12-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.36122  SlogP: 3.1131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577942  Sterimol/B1: 2.5895  Sterimol/B2: 2.70097  Sterimol/B3: 4.08429
  Sterimol/B4: 4.95999  Sterimol/L: 14.711 
 
 Surface and Volume Properties
  Accessible surface: 458.836  Positive charged surface: 286.161  Negative charged surface: 172.675  Volume: 226.25
  Hydrophobic surface: 343.198  Hydrophilic surface: 115.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00124521
ASINEX-ZINC00363057