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AURORAFEINCHEMIE-ZINC04268224

 MMsINC code: MMs00469173
Type: Neutral
Formula: C23H34O6
SMILES:   O1CC2(C3CC(OC)C45C(C3(CCC2)C1)C(OC(=O)C)CC(C(C)C4=O)C5O)C
InChI:   InChI=1/C23H34O6/c1-12-14-8-15(29-13(2)24)18-22-7-5-6-21(3,10-28-11-22)16(22)9-17(27-4)23(18,19(12)25)20(14)26/h12,14-18,20,26H,5-11H2,1-4H3/t12-,14+,15+,16-,17+,18+,20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -2.65937  SlogP: 2.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273907  Sterimol/B1: 4.12928  Sterimol/B2: 4.46723  Sterimol/B3: 4.94385
  Sterimol/B4: 6.45044  Sterimol/L: 13.4968 
 
 Surface and Volume Properties
  Accessible surface: 583.965  Positive charged surface: 444.844  Negative charged surface: 139.121  Volume: 383.625
  Hydrophobic surface: 459.499  Hydrophilic surface: 124.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.