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PUBCHEM-ZINC04098201

MMsINC code: MMs03090849

Type: Neutral
Formula: C15H18O6
SMILES:   O1CC12C1OC1C1(O)C3C(C(OC3=O)C(O)C12C)C(C)=C
InChI:   InChI=1/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=438.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.303 g/mol  logS: -1.55425  SlogP: -0.6178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.452697  Sterimol/B1: 3.94378  Sterimol/B2: 4.20898  Sterimol/B3: 4.24215
  Sterimol/B4: 4.7574  Sterimol/L: 10.7495 
 
 Surface and Volume Properties
  Accessible surface: 413.546  Positive charged surface: 267.193  Negative charged surface: 146.353  Volume: 244.25
  Hydrophobic surface: 258.745  Hydrophilic surface: 154.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03090850
PUBCHEM-ZINC04098201