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PUBCHEM-ZINC05379398

 MMsINC code: MMs03251980
Type: Neutral
Formula: C14H14O4
SMILES:   OC(=O)C#CC(C#CC(C#CC(O)=O)(C)C)(C)C
InChI:   InChI=1/C14H14O4/c1-13(2,7-5-11(15)16)9-10-14(3,4)8-6-12(17)18/h1-4H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=8.93147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -4.81856  SlogP: 1.21822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111633  Sterimol/B1: 2.17118  Sterimol/B2: 2.41969  Sterimol/B3: 4.87962
  Sterimol/B4: 6.41703  Sterimol/L: 15.9378 
 
 Surface and Volume Properties
  Accessible surface: 548.818  Positive charged surface: 305.502  Negative charged surface: 243.316  Volume: 246
  Hydrophobic surface: 243.48  Hydrophilic surface: 305.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03251981
PUBCHEM-ZINC05379398