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NCID-ZINC01561554

 MMsINC code: MMs02223667
Type: Neutral
Formula: C6H10O5
SMILES:   O(C(C(O)=O)C)C(C(O)=O)C
InChI:   InChI=1/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=29.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: -0.37928  SlogP: -0.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138473  Sterimol/B1: 2.00789  Sterimol/B2: 2.15127  Sterimol/B3: 3.91296
  Sterimol/B4: 5.07541  Sterimol/L: 11.0608 
 
 Surface and Volume Properties
  Accessible surface: 346.825  Positive charged surface: 203.984  Negative charged surface: 142.842  Volume: 143.5
  Hydrophobic surface: 117.241  Hydrophilic surface: 229.584
 
 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


MMs02223668
NCID-ZINC01561554