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APOLLO-ZINC03884304

 MMsINC code: MMs00056517
Type: Tautomer
Formula: C13H16O3
SMILES:   OCCC/C(/O)=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H16O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-7,9,14-15H,2-3,8H2,1H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.22476  SlogP: 2.39212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277533  Sterimol/B1: 2.74316  Sterimol/B2: 2.93485  Sterimol/B3: 3.65883
  Sterimol/B4: 5.26953  Sterimol/L: 14.1152 
 
 Surface and Volume Properties
  Accessible surface: 459.937  Positive charged surface: 287.338  Negative charged surface: 172.599  Volume: 221.5
  Hydrophobic surface: 347.5  Hydrophilic surface: 112.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00056513
APOLLO-ZINC03884304