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ASINEX-ZINC00062860

 MMsINC code: MMs00067429
Type: Neutral
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)=51.9455 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: 0.0589205  Sterimol/B1: 3.25346  Sterimol/B2: 3.91958  Sterimol/B3: 3.92674
  Sterimol/B4: 5.20121  Sterimol/L: 15.814 
 
 Surface and Volume Properties
  Accessible surface: 503.089  Positive charged surface: 312.948  Negative charged surface: 190.14  Volume: 255.5
  Hydrophobic surface: 390.23  Hydrophilic surface: 112.859
 
 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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Ions/Tautomers related molecules


MMs00067430
ASINEX-ZINC00062860