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ACROSORGANICS-ZINC03860363

 MMsINC code: MMs00015368
Type: Neutral
Formula: C8H12O4
SMILES:   O(CC)C(=O)\C=C\C(OCC)=O
InChI:   InChI=1/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.60176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.56712  SlogP: 0.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157936  Sterimol/B1: 2.37501  Sterimol/B2: 2.37528  Sterimol/B3: 2.89161
  Sterimol/B4: 3.80342  Sterimol/L: 15.7153 
 
 Surface and Volume Properties
  Accessible surface: 407.24  Positive charged surface: 267.123  Negative charged surface: 140.116  Volume: 170.375
  Hydrophobic surface: 272.866  Hydrophilic surface: 134.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.