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AURORAFEINCHEMIE-ZINC04089768

 MMsINC code: MMs00468455
Type: Neutral
Formula: C25H27NO5
SMILES:   O1c2c(cc3CCC(Oc3c2)(C)C)C(C)=C(CC(=O)NCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C25H27NO5/c1-15-19-11-17-9-10-25(2,3)31-21(17)13-22(19)30-24(28)20(15)12-23(27)26-14-16-5-7-18(29-4)8-6-16/h5-8,11,13H,9-10,12,14H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -6.0742  SlogP: 4.46417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307999  Sterimol/B1: 2.24892  Sterimol/B2: 2.66155  Sterimol/B3: 5.28489
  Sterimol/B4: 6.42428  Sterimol/L: 23.7836 
 
 Surface and Volume Properties
  Accessible surface: 720.409  Positive charged surface: 487.692  Negative charged surface: 232.717  Volume: 406.625
  Hydrophobic surface: 573.031  Hydrophilic surface: 147.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.