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NCID-ZINC05574599

MMsINC code: MMs02477102

Type: Neutral
Formula: C26H40O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1(C2CC=C3C(CCC(C3)(C=C)C)C2(CCC1=O)C
)C
InChI:   InChI=1/C26H40O7/c1-5-24(2)10-8-16-15(12-24)6-7-18-25(16,3)11-9-19(28)26(18,4)14-32-23-22(31)21(30)20(29)17(13-27)33-23/h5-6,16-18,20-23,27,29-31H,1,7-14H2,2-4H3/t16-,17+,18-,20-,21-,22-,23+,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=189.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.599 g/mol  logS: -4.61117  SlogP: 2.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894659  Sterimol/B1: 3.07391  Sterimol/B2: 3.11994  Sterimol/B3: 4.98425
  Sterimol/B4: 8.29558  Sterimol/L: 19.0626 
 
 Surface and Volume Properties
  Accessible surface: 716.62  Positive charged surface: 515.751  Negative charged surface: 200.869  Volume: 450.25
  Hydrophobic surface: 435.232  Hydrophilic surface: 281.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.