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ASINEX-ZINC00062860

 MMsINC code: MMs00067430
Type: Tautomer
Formula: C15H17NO2
SMILES:   O(CC)C(=O)/C(=C/c1c(cc(cc1C)C)C)/C#N
InChI:   InChI=1/C15H17NO2/c1-5-18-15(17)13(9-16)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5H2,1-4H3/b13-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -4.40836  SlogP: 3.08194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204961  Sterimol/B1: 2.81169  Sterimol/B2: 3.25648  Sterimol/B3: 5.60187
  Sterimol/B4: 6.60892  Sterimol/L: 13.1771 
 
 Surface and Volume Properties
  Accessible surface: 499.522  Positive charged surface: 320.031  Negative charged surface: 179.491  Volume: 252.125
  Hydrophobic surface: 385.149  Hydrophilic surface: 114.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00067429
ASINEX-ZINC00062860