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PUBCHEM-ZINC05818690

 MMsINC code: MMs03397846
Type: Neutral
Formula: C6H10O3
SMILES:   OC(=O)C(C(=O)CC)C
InChI:   InChI=1/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=6.39426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.21055  SlogP: 0.6862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113564  Sterimol/B1: 2.78144  Sterimol/B2: 3.21173  Sterimol/B3: 3.32656
  Sterimol/B4: 4.0655  Sterimol/L: 10.4539 
 
 Surface and Volume Properties
  Accessible surface: 310.531  Positive charged surface: 202.315  Negative charged surface: 108.217  Volume: 128.125
  Hydrophobic surface: 158.299  Hydrophilic surface: 152.232
 
 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


MMs03397847
PUBCHEM-ZINC05818690