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PUBCHEM-ZINC05819576

 MMsINC code: MMs03398676
Type: Neutral
Formula: C7H10O
SMILES:   O=C(CCC)C#CC
InChI:   InChI=1/C7H10O/c1-3-5-7(8)6-4-2/h3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.75492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -1.89529  SlogP: 1.37891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406071  Sterimol/B1: 2.10745  Sterimol/B2: 2.37475  Sterimol/B3: 2.37588
  Sterimol/B4: 4.33567  Sterimol/L: 12.0537 
 
 Surface and Volume Properties
  Accessible surface: 328.257  Positive charged surface: 198.537  Negative charged surface: 129.72  Volume: 130.375
  Hydrophobic surface: 241.303  Hydrophilic surface: 86.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.