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AURORAFEINCHEMIE-ZINC04028529

 MMsINC code: MMs00462847
Type: Neutral
Formula: C24H33NO4
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10,17-19,22,25H,1,5-6,9,11-14H2,2-4H3/t17-,18-,19+,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -5.02374  SlogP: 4.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507919  Sterimol/B1: 2.0409  Sterimol/B2: 4.45446  Sterimol/B3: 5.44947
  Sterimol/B4: 5.69453  Sterimol/L: 20.2783 
 
 Surface and Volume Properties
  Accessible surface: 683.743  Positive charged surface: 521.268  Negative charged surface: 162.475  Volume: 402.125
  Hydrophobic surface: 563.251  Hydrophilic surface: 120.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00462848
AURORAFEINCHEMIE-ZINC04028529