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NCID-ZINC01655444

 MMsINC code: MMs02294031
Type: Tautomer
Formula: C8H12O4
SMILES:   OC(=O)CCCC\C=C/C(O)=O
InChI:   InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.88232  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526616  Sterimol/B1: 2.88523  Sterimol/B2: 2.95712  Sterimol/B3: 3.23586
  Sterimol/B4: 4.33256  Sterimol/L: 13.5169 
 
 Surface and Volume Properties
  Accessible surface: 386.884  Positive charged surface: 251.75  Negative charged surface: 135.134  Volume: 162.125
  Hydrophobic surface: 180.09  Hydrophilic surface: 206.794
 
 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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Parent related molecule:


MMs02294030
NCID-ZINC01655444