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SIAL-ZINC04827131

 MMsINC code: MMs03926157
Type: Neutral
Formula: C8H10O4
SMILES:   O(C(=O)\C(=C/C=C/C(O)=O)\C)C
InChI:   InChI=1/C8H10O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3-5H,1-2H3,(H,9,10)/b5-3+,6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.02314  SlogP: 0.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136506  Sterimol/B1: 1.969  Sterimol/B2: 2.37547  Sterimol/B3: 2.51206
  Sterimol/B4: 5.09535  Sterimol/L: 14.1485 
 
 Surface and Volume Properties
  Accessible surface: 380.047  Positive charged surface: 236.93  Negative charged surface: 143.117  Volume: 161.375
  Hydrophobic surface: 238.461  Hydrophilic surface: 141.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03926158
SIAL-ZINC04827131