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ENAMINE-ZINC04746060

MMsINC code: MMs01551509

Type: Neutral
Formula: C20H22O8
SMILES:   O1c2c(C3=C(CCC3)C1=O)c(OC(C(OC)=O)C)cc(OC(C(OC)=O)C)c2
InChI:   InChI=1/C20H22O8/c1-10(18(21)24-3)26-12-8-15(27-11(2)19(22)25-4)17-13-6-5-7-14(13)20(23)28-16(17)9-12/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.388 g/mol  logS: -5.10305  SlogP: 2.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629362  Sterimol/B1: 2.11357  Sterimol/B2: 5.40587  Sterimol/B3: 6.5142
  Sterimol/B4: 7.63121  Sterimol/L: 16.6983 
 
 Surface and Volume Properties
  Accessible surface: 657.41  Positive charged surface: 470.89  Negative charged surface: 186.519  Volume: 352
  Hydrophobic surface: 481.615  Hydrophilic surface: 175.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.