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PUBCHEM-ZINC04098206

 MMsINC code: MMs03090855
Type: Neutral
Formula: C20H24O8
SMILES:   O1CC2(C(C(=C)C1=O)C(O)C(C(C(OC)=O)=C)C(OC(=O)C(CO)=C)C2)C=C
InChI:   InChI=1/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=111.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -2.38056  SlogP: 0.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251574  Sterimol/B1: 2.3419  Sterimol/B2: 2.4339  Sterimol/B3: 6.85948
  Sterimol/B4: 9.61897  Sterimol/L: 15.1655 
 
 Surface and Volume Properties
  Accessible surface: 612.342  Positive charged surface: 371.958  Negative charged surface: 240.384  Volume: 360.5
  Hydrophobic surface: 303.069  Hydrophilic surface: 309.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.