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PUBCHEM-ZINC04214707

 MMsINC code: MMs03102017
Type: Neutral
Formula: C6H10O4
SMILES:   O(C(=O)C)CCCC(O)=O
InChI:   InChI=1/C6H10O4/c1-5(7)10-4-2-3-6(8)9/h2-4H2,1H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=-0.937472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.0856  SlogP: 0.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355975  Sterimol/B1: 2.37588  Sterimol/B2: 2.51206  Sterimol/B3: 2.85717
  Sterimol/B4: 3.74866  Sterimol/L: 12.9257 
 
 Surface and Volume Properties
  Accessible surface: 350.566  Positive charged surface: 231.144  Negative charged surface: 119.422  Volume: 135.75
  Hydrophobic surface: 201.752  Hydrophilic surface: 148.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03102018
PUBCHEM-ZINC04214707