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PUBCHEM-ZINC05532416

 MMsINC code: MMs03300318
Type: Neutral
Formula: C9H16O3
SMILES:   O(CC(O)C)CC#CC(O)(C)C
InChI:   InChI=1/C9H16O3/c1-8(10)7-12-6-4-5-9(2,3)11/h8,10-11H,6-7H2,1-3H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=27.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.23797  SlogP: 0.158108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833548  Sterimol/B1: 2.38154  Sterimol/B2: 2.42457  Sterimol/B3: 4.34455
  Sterimol/B4: 4.67436  Sterimol/L: 13.0853 
 
 Surface and Volume Properties
  Accessible surface: 433.581  Positive charged surface: 308.615  Negative charged surface: 124.966  Volume: 186.375
  Hydrophobic surface: 245.772  Hydrophilic surface: 187.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.