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NCID-ZINC01613250

 MMsINC code: MMs02263424
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CCCO)CC
InChI:   InChI=1/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=5.07953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.20707  SlogP: 0.322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402319  Sterimol/B1: 2.18541  Sterimol/B2: 2.37512  Sterimol/B3: 2.37585
  Sterimol/B4: 3.66968  Sterimol/L: 13.0541 
 
 Surface and Volume Properties
  Accessible surface: 345.181  Positive charged surface: 260.608  Negative charged surface: 84.5726  Volume: 137.375
  Hydrophobic surface: 228.415  Hydrophilic surface: 116.766
 
 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.