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PUBCHEM-ZINC06036098

 MMsINC code: MMs03505861
Type: Neutral
Formula: C5H10O3
SMILES:   OC(=O)CC(CO)C
InChI:   InChI=1/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=6.35132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.3307  SlogP: 0.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12387  Sterimol/B1: 2.04631  Sterimol/B2: 2.56932  Sterimol/B3: 3.16463
  Sterimol/B4: 4.71257  Sterimol/L: 10.3269 
 
 Surface and Volume Properties
  Accessible surface: 295.85  Positive charged surface: 209.835  Negative charged surface: 86.0146  Volume: 114.75
  Hydrophobic surface: 133.215  Hydrophilic surface: 162.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03505862
PUBCHEM-ZINC06036098