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AURORAFEINCHEMIE-ZINC04268219

 MMsINC code: MMs00469171
Type: Neutral
Formula: C23H32O6
SMILES:   O1CC2(C3CC(OC)C45C(C3(CCC2)C1)C(OC(=O)C)CC(C(=C)C4=O)C5O)C
InChI:   InChI=1/C23H32O6/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/h14-18,20,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,18-,20+,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -2.76165  SlogP: 2.2821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276477  Sterimol/B1: 2.9124  Sterimol/B2: 3.00861  Sterimol/B3: 6.00643
  Sterimol/B4: 8.04589  Sterimol/L: 13.6763 
 
 Surface and Volume Properties
  Accessible surface: 579.98  Positive charged surface: 422.477  Negative charged surface: 157.504  Volume: 380.5
  Hydrophobic surface: 438.448  Hydrophilic surface: 141.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.