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IBS-ZINC02136338

 MMsINC code: MMs01793952
Type: Neutral
Formula: C24H34O4
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)CC)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C24H34O4/c1-4-22(27)28-14-21(26)20-8-7-18-17-6-5-15-13-16(25)9-11-23(15,2)19(17)10-12-24(18,20)3/h13,17-20H,4-12,14H2,1-3H3/t17-,18-,19-,20-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -6.62554  SlogP: 4.6568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111224  Sterimol/B1: 3.60083  Sterimol/B2: 3.6078  Sterimol/B3: 4.39379
  Sterimol/B4: 8.04935  Sterimol/L: 17.2368 
 
 Surface and Volume Properties
  Accessible surface: 635.637  Positive charged surface: 431.698  Negative charged surface: 203.939  Volume: 386.125
  Hydrophobic surface: 476.472  Hydrophilic surface: 159.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.