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NCID-ZINC01605345

 MMsINC code: MMs02257568
Type: Neutral
Formula: C7H12O2
SMILES:   O(CC)C#CC(O)(C)C
InChI:   InChI=1/C7H12O2/c1-4-9-6-5-7(2,3)8/h8H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.86873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.37469  SlogP: 0.754708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838187  Sterimol/B1: 2.93043  Sterimol/B2: 3.37899  Sterimol/B3: 3.61079
  Sterimol/B4: 3.71303  Sterimol/L: 11.7569 
 
 Surface and Volume Properties
  Accessible surface: 355.527  Positive charged surface: 261.869  Negative charged surface: 93.6584  Volume: 143.25
  Hydrophobic surface: 237.315  Hydrophilic surface: 118.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.