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NCID-ZINC04792227

 MMsINC code: MMs02406564
Type: Neutral
Formula: C6H8O5
SMILES:   O1C(CCC1C(O)=O)C(O)=O
InChI:   InChI=1/C6H8O5/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: -0.27724  SlogP: -0.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108489  Sterimol/B1: 2.30396  Sterimol/B2: 2.85954  Sterimol/B3: 3.21197
  Sterimol/B4: 4.69023  Sterimol/L: 11.2374 
 
 Surface and Volume Properties
  Accessible surface: 328.041  Positive charged surface: 205.483  Negative charged surface: 122.558  Volume: 132
  Hydrophobic surface: 121.707  Hydrophilic surface: 206.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02406565
NCID-ZINC04792227