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NCID-ZINC05712258

 MMsINC code: MMs02488513
Type: Neutral
Formula: C24H30O6
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)c1cc(OC(=O)C)c(OC(=O)C)cc1CC3
InChI:   InChI=1/C24H30O6/c1-13(25)28-21-11-16-5-6-18-17(19(16)12-22(21)29-14(2)26)9-10-24(4)20(18)7-8-23(24)30-15(3)27/h11-12,17-18,20,23H,5-10H2,1-4H3/t17-,18+,20-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -5.90545  SlogP: 4.32497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461024  Sterimol/B1: 3.38322  Sterimol/B2: 3.55283  Sterimol/B3: 4.11696
  Sterimol/B4: 7.20667  Sterimol/L: 19.335 
 
 Surface and Volume Properties
  Accessible surface: 687.464  Positive charged surface: 444.05  Negative charged surface: 243.414  Volume: 400.875
  Hydrophobic surface: 564.188  Hydrophilic surface: 123.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.