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IBS-ZINC04862950

 MMsINC code: MMs01902556
Type: Neutral
Formula: C6H8O4
SMILES:   OC(=O)C1(CC1C(O)=O)C
InChI:   InChI=1/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: 0.35244  SlogP: 0.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196722  Sterimol/B1: 1.969  Sterimol/B2: 2.8304  Sterimol/B3: 3.44512
  Sterimol/B4: 4.90228  Sterimol/L: 10.3503 
 
 Surface and Volume Properties
  Accessible surface: 308.636  Positive charged surface: 180.808  Negative charged surface: 127.828  Volume: 127.5
  Hydrophobic surface: 112.768  Hydrophilic surface: 195.868
 
 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


MMs01902557
IBS-ZINC04862950