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PUBCHEM-ZINC04098212

 MMsINC code: MMs03090859
Type: Neutral
Formula: C15H16O5
SMILES:   O1CC2(C(C(=C)C1=O)C(O)C1C(OC(=O)C1=C)C2)C=C
InChI:   InChI=1/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -1.81795  SlogP: 0.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241365  Sterimol/B1: 2.1051  Sterimol/B2: 2.1556  Sterimol/B3: 5.04405
  Sterimol/B4: 7.07227  Sterimol/L: 11.3643 
 
 Surface and Volume Properties
  Accessible surface: 447.653  Positive charged surface: 234.635  Negative charged surface: 213.018  Volume: 251
  Hydrophobic surface: 191.701  Hydrophilic surface: 255.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.