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NCID-ZINC05601192

 MMsINC code: MMs02479294
Type: Neutral
Formula: C15H16O5
SMILES:   O1CC2(C(C3OC(=O)C(C3CC2O)=C)C(=C)C1=O)C=C
InChI:   InChI=1/C15H16O5/c1-4-15-6-19-13(17)8(3)11(15)12-9(5-10(15)16)7(2)14(18)20-12/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)=106.024 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: 0.197068  Sterimol/B1: 3.27923  Sterimol/B2: 3.87105  Sterimol/B3: 3.88056
  Sterimol/B4: 6.111  Sterimol/L: 12.4321 
 
 Surface and Volume Properties
  Accessible surface: 451.173  Positive charged surface: 253.079  Negative charged surface: 198.094  Volume: 252.625
  Hydrophobic surface: 202.186  Hydrophilic surface: 248.987
 
 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.