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PUBCHEM-ZINC01529897

 MMsINC code: MMs02813137
Type: Neutral
Formula: C6H10O4
SMILES:   OC(C(=O)C(O)=O)(CC)C
InChI:   InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.57138  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189194  Sterimol/B1: 2.96641  Sterimol/B2: 3.12281  Sterimol/B3: 3.64122
  Sterimol/B4: 4.01196  Sterimol/L: 10.613 
 
 Surface and Volume Properties
  Accessible surface: 314.385  Positive charged surface: 188.534  Negative charged surface: 125.85  Volume: 133.625
  Hydrophobic surface: 121.081  Hydrophilic surface: 193.304
 
 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


MMs02813138
PUBCHEM-ZINC01529897