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PUBCHEM-ZINC01530552

 MMsINC code: MMs02813365
Type: Neutral
Formula: C6H10O4
SMILES:   OC(CC(=O)C(O)=O)CC
InChI:   InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.12609  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818917  Sterimol/B1: 2.51803  Sterimol/B2: 3.11422  Sterimol/B3: 3.22161
  Sterimol/B4: 3.34758  Sterimol/L: 11.9378 
 
 Surface and Volume Properties
  Accessible surface: 328.197  Positive charged surface: 209.042  Negative charged surface: 119.155  Volume: 133.125
  Hydrophobic surface: 133.269  Hydrophilic surface: 194.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02813366
PUBCHEM-ZINC01530552