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PUBCHEM-ZINC04097243

 MMsINC code: MMs03090355
Type: Neutral
Formula: C8H10O4
SMILES:   OC1C(O)(C=CC=C1C)C(O)=O
InChI:   InChI=1/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=49.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.35873  SlogP: -0.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376284  Sterimol/B1: 2.4787  Sterimol/B2: 2.84629  Sterimol/B3: 4.31025
  Sterimol/B4: 5.20516  Sterimol/L: 9.19549 
 
 Surface and Volume Properties
  Accessible surface: 336.582  Positive charged surface: 207.655  Negative charged surface: 128.927  Volume: 153.25
  Hydrophobic surface: 169.703  Hydrophilic surface: 166.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03090356
PUBCHEM-ZINC04097243