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NCID-ZINC05539386

 MMsINC code: MMs02471196
Type: Neutral
Formula: C25H32O6
SMILES:   O(C(=O)C)C1CCC2C3C(c4c(CC3)c(OC(=O)C)c(cc4OC(=O)C)C)CCC12C
InChI:   InChI=1/C25H32O6/c1-13-12-21(29-14(2)26)23-18-10-11-25(5)20(8-9-22(25)30-15(3)27)17(18)6-7-19(23)24(13)31-16(4)28/h12,17-18,20,22H,6-11H2,1-5H3/t17-,18+,20+,22+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.525 g/mol  logS: -5.43902  SlogP: 4.63339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083947  Sterimol/B1: 2.31354  Sterimol/B2: 5.02106  Sterimol/B3: 5.8369
  Sterimol/B4: 6.26735  Sterimol/L: 18.228 
 
 Surface and Volume Properties
  Accessible surface: 683.375  Positive charged surface: 442.938  Negative charged surface: 240.437  Volume: 414.375
  Hydrophobic surface: 569.588  Hydrophilic surface: 113.787
 
 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.