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NCID-ZINC05411926

 MMsINC code: MMs02460433
Type: Neutral
Formula: C8H8O5
SMILES:   O1C2C1C=CC(C(O)=O)C2C(O)=O
InChI:   InChI=1/C8H8O5/c9-7(10)3-1-2-4-6(13-4)5(3)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.04132  SlogP: -0.2748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.374829  Sterimol/B1: 2.27041  Sterimol/B2: 3.83595  Sterimol/B3: 4.47683
  Sterimol/B4: 4.82016  Sterimol/L: 9.90532 
 
 Surface and Volume Properties
  Accessible surface: 338.051  Positive charged surface: 201.066  Negative charged surface: 136.985  Volume: 153.125
  Hydrophobic surface: 140.999  Hydrophilic surface: 197.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02460434
NCID-ZINC05411926