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NCID-ZINC04758153

MMsINC code: MMs02400491

Type: Neutral
Formula: C24H38O5
SMILES:   OC1CC2CCC3C4CCC(C(=O)CC(O)C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H38O5/c1-23-10-8-15(25)12-14(23)4-5-16-17-6-7-19(24(17,2)11-9-18(16)23)20(26)13-21(27)22(28)29-3/h14-19,21,25,27H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,21-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.563 g/mol  logS: -6.28414  SlogP: 3.4993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716465  Sterimol/B1: 2.54412  Sterimol/B2: 4.18026  Sterimol/B3: 5.06873
  Sterimol/B4: 6.27348  Sterimol/L: 18.8293 
 
 Surface and Volume Properties
  Accessible surface: 642.893  Positive charged surface: 486.322  Negative charged surface: 156.571  Volume: 401.75
  Hydrophobic surface: 476.296  Hydrophilic surface: 166.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.