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PUBCHEM-ZINC06438157

 MMsINC code: MMs03728698
Type: Neutral
Formula: C11H10O5
SMILES:   O1CCC(OC(=O)\C=C/c2occc2)C1=O
InChI:   InChI=1/C11H10O5/c12-10(4-3-8-2-1-6-14-8)16-9-5-7-15-11(9)13/h1-4,6,9H,5,7H2/b4-3-/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.196 g/mol  logS: -2.78278  SlogP: 1.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580488  Sterimol/B1: 2.8968  Sterimol/B2: 3.03179  Sterimol/B3: 3.48856
  Sterimol/B4: 5.54609  Sterimol/L: 13.0743 
 
 Surface and Volume Properties
  Accessible surface: 418.078  Positive charged surface: 247.562  Negative charged surface: 170.516  Volume: 195
  Hydrophobic surface: 330.998  Hydrophilic surface: 87.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.