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AURORAFEINCHEMIE-ZINC04027459

 MMsINC code: MMs00462215
Type: Neutral
Formula: C25H30O6
SMILES:   O(C(=O)C)C1(CCC2C3C(=CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C(=O)COC(
=O)C
InChI:   InChI=1/C25H30O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h7-8,10,13,19,21H,5-6,9,11-12,14H2,1-4H3/t19-,21-,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.509 g/mol  logS: -5.22186  SlogP: 3.6485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152093  Sterimol/B1: 2.43326  Sterimol/B2: 4.13379  Sterimol/B3: 4.93728
  Sterimol/B4: 8.95114  Sterimol/L: 18.3478 
 
 Surface and Volume Properties
  Accessible surface: 665.257  Positive charged surface: 399.342  Negative charged surface: 265.915  Volume: 406.875
  Hydrophobic surface: 483.032  Hydrophilic surface: 182.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.