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APOLLO-ZINC01845889

 MMsINC code: MMs00050056
Type: Neutral
Formula: C6H10O4
SMILES:   OC(=O)C(CC(O)=O)CC
InChI:   InChI=1/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.43712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.06305  SlogP: 0.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143355  Sterimol/B1: 2.26755  Sterimol/B2: 2.58788  Sterimol/B3: 3.19333
  Sterimol/B4: 6.24327  Sterimol/L: 9.90712 
 
 Surface and Volume Properties
  Accessible surface: 321.968  Positive charged surface: 204.535  Negative charged surface: 117.433  Volume: 132.625
  Hydrophobic surface: 127.451  Hydrophilic surface: 194.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00050057
APOLLO-ZINC01845889