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NCID-ZINC01642491

 MMsINC code: MMs02284299
Type: Neutral
Formula: C9H8O5
SMILES:   o1c(ccc1C)C=C(C(O)=O)C(O)=O
InChI:   InChI=1/C9H8O5/c1-5-2-3-6(14-5)4-7(8(10)11)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.158 g/mol  logS: -1.93049  SlogP: 1.14062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461979  Sterimol/B1: 2.36051  Sterimol/B2: 3.08177  Sterimol/B3: 3.11675
  Sterimol/B4: 5.43137  Sterimol/L: 12.2441 
 
 Surface and Volume Properties
  Accessible surface: 377.324  Positive charged surface: 224.762  Negative charged surface: 152.562  Volume: 168.75
  Hydrophobic surface: 205.775  Hydrophilic surface: 171.549
 
 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


MMs02284300
NCID-ZINC01642491