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NCID-ZINC05663147

 MMsINC code: MMs02484099
Type: Neutral
Formula: C28H45IO3
SMILES:   IC1CC(Oc2c1c(C)c(OC(=O)C)c(C)c2C)(CCC(CCC(CCC(C)C)C)C)C
InChI:   InChI=1/C28H45IO3/c1-17(2)10-11-18(3)12-13-19(4)14-15-28(9)16-24(29)25-22(7)26(31-23(8)30)20(5)21(6)27(25)32-28/h17-19,24H,10-16H2,1-9H3/t18-,19-,24+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.569 g/mol  logS: -10.9262  SlogP: 8.91876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028363  Sterimol/B1: 2.94158  Sterimol/B2: 3.14901  Sterimol/B3: 4.28536
  Sterimol/B4: 8.11642  Sterimol/L: 23.9775 
 
 Surface and Volume Properties
  Accessible surface: 831.935  Positive charged surface: 536.264  Negative charged surface: 295.67  Volume: 502
  Hydrophobic surface: 708.586  Hydrophilic surface: 123.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.