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NCID-ZINC04744086

 MMsINC code: MMs02399783
Type: Neutral
Formula: C27H40O6
SMILES:   O1CCOC1(C)C1CCC2C3C(C4(C(CC5(OCCO5)CC4)=CC3)C)C(OC(=O)C)CC12
C
InChI:   InChI=1/C27H40O6/c1-17(28)33-21-16-25(3)20(7-8-22(25)26(4)29-11-12-30-26)19-6-5-18-15-27(31-13-14-32-27)10-9-24(18,2)23(19)21/h5,19-23H,6-16H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.611 g/mol  logS: -5.30582  SlogP: 4.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821427  Sterimol/B1: 2.33506  Sterimol/B2: 3.10428  Sterimol/B3: 4.42484
  Sterimol/B4: 9.66027  Sterimol/L: 18.7728 
 
 Surface and Volume Properties
  Accessible surface: 667.739  Positive charged surface: 510.687  Negative charged surface: 157.052  Volume: 446.375
  Hydrophobic surface: 567.314  Hydrophilic surface: 100.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.