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PUBCHEM-ZINC00689843

 MMsINC code: MMs02728199
Type: Neutral
Formula: C23H34O4
SMILES:   O1C2CC3C4C(CCC3(C)C12C(O)C)C1(C(CC(OC(=O)C)CC1)=CC4)C
InChI:   InChI=1/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17+,18-,19+,20-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -4.65172  SlogP: 4.0092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150432  Sterimol/B1: 3.12046  Sterimol/B2: 4.62036  Sterimol/B3: 5.11794
  Sterimol/B4: 5.59991  Sterimol/L: 16.2073 
 
 Surface and Volume Properties
  Accessible surface: 592.551  Positive charged surface: 409.337  Negative charged surface: 183.214  Volume: 377
  Hydrophobic surface: 451.724  Hydrophilic surface: 140.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.