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PUBCHEM-ZINC06761526

 MMsINC code: MMs03854861
Type: Neutral
Formula: C22H34O7
SMILES:   O1C2(C)C(O)(C3(C(C(OC(=O)C)C2O)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
InChI:   InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16-,17+,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.507 g/mol  logS: -3.34171  SlogP: 1.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250125  Sterimol/B1: 2.48515  Sterimol/B2: 3.82632  Sterimol/B3: 4.27189
  Sterimol/B4: 9.66846  Sterimol/L: 12.821 
 
 Surface and Volume Properties
  Accessible surface: 572.796  Positive charged surface: 380.047  Negative charged surface: 192.749  Volume: 383.625
  Hydrophobic surface: 370.199  Hydrophilic surface: 202.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.