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NCID-ZINC05028871

 MMsINC code: MMs02429818
Type: Neutral
Formula: C20H24O7
SMILES:   O1C(OC2C3C(CC(O)C2O)C(=O)c2c(cccc2OC(=O)C)C13C)(C)C
InChI:   InChI=1/C20H24O7/c1-9(21)25-13-7-5-6-11-14(13)16(23)10-8-12(22)17(24)18-15(10)20(11,4)27-19(2,3)26-18/h5-7,10,12,15,17-18,22,24H,8H2,1-4H3/t10-,12-,15+,17-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -3.41576  SlogP: 1.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144864  Sterimol/B1: 3.65557  Sterimol/B2: 4.41395  Sterimol/B3: 5.01088
  Sterimol/B4: 6.71514  Sterimol/L: 14.698 
 
 Surface and Volume Properties
  Accessible surface: 580.141  Positive charged surface: 373.459  Negative charged surface: 206.682  Volume: 339.75
  Hydrophobic surface: 385.885  Hydrophilic surface: 194.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.