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PUBCHEM-ZINC05712855

 MMsINC code: MMs03355779
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1C2C(C3CCC(C(=O)C)C3(C1)C)CC=C1CC(O)CCC12C
InChI:   InChI=1/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h5,16-21,26H,6-12H2,1-4H3/t16-,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)=241.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -3.81477  SlogP: 4.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234323  Sterimol/B1: 3.28991  Sterimol/B2: 3.68136  Sterimol/B3: 4.6079
  Sterimol/B4: 6.74196  Sterimol/L: 13.9111 
 
 Surface and Volume Properties
  Accessible surface: 545.257  Positive charged surface: 369.912  Negative charged surface: 175.345  Volume: 371.625
  Hydrophobic surface: 411.501  Hydrophilic surface: 133.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.