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NCID-ZINC05411928

 MMsINC code: MMs02460435
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)=30.6509 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: 0.365286  Sterimol/B1: 2.21033  Sterimol/B2: 2.7968  Sterimol/B3: 4.43968
  Sterimol/B4: 4.76998  Sterimol/L: 9.88564 
 
 Surface and Volume Properties
  Accessible surface: 330.92  Positive charged surface: 211.268  Negative charged surface: 119.653  Volume: 150.5
  Hydrophobic surface: 151.82  Hydrophilic surface: 179.1
 
 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


MMs02460436
NCID-ZINC05411928