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OAKWOOD-ZINC00153577

 MMsINC code: MMs02542690
Type: Neutral
Formula: C13H14O3
SMILES:   OC(=O)\C=C\C(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H14O3/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13(15)16/h3-9H,1-2H3,(H,15,16)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -3.69581  SlogP: 2.6335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467851  Sterimol/B1: 2.37431  Sterimol/B2: 3.03372  Sterimol/B3: 4.87492
  Sterimol/B4: 5.1482  Sterimol/L: 15.0438 
 
 Surface and Volume Properties
  Accessible surface: 449.541  Positive charged surface: 249.127  Negative charged surface: 200.414  Volume: 220.375
  Hydrophobic surface: 272.634  Hydrophilic surface: 176.907
 
 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


MMs02542691
OAKWOOD-ZINC00153577