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PUBCHEM-ZINC05827956

 MMsINC code: MMs03403548
Type: Neutral
Formula: C6H10O2
SMILES:   O(CC)C#CC(O)C
InChI:   InChI=1/C6H10O2/c1-3-8-5-4-6(2)7/h6-7H,3H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.47579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -1.04748  SlogP: 0.364608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725112  Sterimol/B1: 2.7166  Sterimol/B2: 2.93858  Sterimol/B3: 3.09273
  Sterimol/B4: 3.46765  Sterimol/L: 11.3074 
 
 Surface and Volume Properties
  Accessible surface: 332.919  Positive charged surface: 242.536  Negative charged surface: 90.3824  Volume: 125.625
  Hydrophobic surface: 213.637  Hydrophilic surface: 119.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.