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PUBCHEM-ZINC05337440

 MMsINC code: MMs03243994
Type: Neutral
Formula: C7H12O2
SMILES:   OC(C(O)CC)(C#C)C
InChI:   InChI=1/C7H12O2/c1-4-6(8)7(3,9)5-2/h2,6,8-9H,4H2,1,3H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.9603  SlogP: 0.141508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214241  Sterimol/B1: 2.55023  Sterimol/B2: 3.3542  Sterimol/B3: 3.89804
  Sterimol/B4: 3.93636  Sterimol/L: 10.5806 
 
 Surface and Volume Properties
  Accessible surface: 325.542  Positive charged surface: 189.486  Negative charged surface: 136.056  Volume: 141
  Hydrophobic surface: 218.251  Hydrophilic surface: 107.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.