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NCID-ZINC04536687

 MMsINC code: MMs02390435
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)/C(=C\C(O)=O)/CCC
InChI:   InChI=1/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.32775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -1.13543  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112262  Sterimol/B1: 2.63032  Sterimol/B2: 2.86417  Sterimol/B3: 3.86497
  Sterimol/B4: 6.06311  Sterimol/L: 9.22588 
 
 Surface and Volume Properties
  Accessible surface: 340.284  Positive charged surface: 212.083  Negative charged surface: 128.201  Volume: 145.25
  Hydrophobic surface: 144.861  Hydrophilic surface: 195.423
 
 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


MMs02390436
NCID-ZINC04536687