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PUBCHEM-ZINC06495384

 MMsINC code: MMs03768032
Type: Neutral
Formula: C7H12O4
SMILES:   O1C(C)C(OC1(C(O)=O)C)C
InChI:   InChI=1/C7H12O4/c1-4-5(2)11-7(3,10-4)6(8)9/h4-5H,1-3H3,(H,8,9)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -1.05809  SlogP: 0.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307486  Sterimol/B1: 2.19453  Sterimol/B2: 2.94151  Sterimol/B3: 4.13153
  Sterimol/B4: 5.37079  Sterimol/L: 9.21767 
 
 Surface and Volume Properties
  Accessible surface: 347.407  Positive charged surface: 221.086  Negative charged surface: 126.321  Volume: 150.25
  Hydrophobic surface: 176.618  Hydrophilic surface: 170.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03768033
PUBCHEM-ZINC06495384