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NCID-ZINC05103697

 MMsINC code: MMs02440050
Type: Neutral
Formula: C24H38O4
SMILES:   O(C(=O)C)C1CC2CCC3C(CCC4C3CCC4C(CC(O)=O)C)C2(CC1)C
InChI:   InChI=1/C24H38O4/c1-14(12-23(26)27)18-6-7-20-19(18)8-9-22-21(20)5-4-16-13-17(28-15(2)25)10-11-24(16,22)3/h14,16-22H,4-13H2,1-3H3,(H,26,27)/t14-,16-,17-,18-,19+,20+,21+,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -7.82304  SlogP: 5.2977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101052  Sterimol/B1: 3.78346  Sterimol/B2: 4.38329  Sterimol/B3: 4.88915
  Sterimol/B4: 5.05989  Sterimol/L: 17.9157 
 
 Surface and Volume Properties
  Accessible surface: 633.86  Positive charged surface: 450.281  Negative charged surface: 183.579  Volume: 393.875
  Hydrophobic surface: 471.448  Hydrophilic surface: 162.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.