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NCID-ZINC01690808

 MMsINC code: MMs02323024
Type: Neutral
Formula: C9H8O5
SMILES:   o1cccc1\C=C(/CC(O)=O)\C(O)=O
InChI:   InChI=1/C9H8O5/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-4H,5H2,(H,10,11)(H,12,13)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.158 g/mol  logS: -1.49902  SlogP: 1.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691968  Sterimol/B1: 2.90324  Sterimol/B2: 3.28162  Sterimol/B3: 3.93143
  Sterimol/B4: 5.16698  Sterimol/L: 11.6419 
 
 Surface and Volume Properties
  Accessible surface: 376.803  Positive charged surface: 202.011  Negative charged surface: 174.791  Volume: 167.75
  Hydrophobic surface: 200.401  Hydrophilic surface: 176.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02323025
NCID-ZINC01690808