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AURORAFEINCHEMIE-ZINC04089323

 MMsINC code: MMs00468391
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3CCC(Oc3c2)(C)C)C(C)=C(CC(=O)Nc2cc(ccc2)C(=O)C)C1=O
InChI:   InChI=1/C25H25NO5/c1-14-19-11-17-8-9-25(3,4)31-21(17)13-22(19)30-24(29)20(14)12-23(28)26-18-7-5-6-16(10-18)15(2)27/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.39205  SlogP: 4.71407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619877  Sterimol/B1: 2.12871  Sterimol/B2: 3.66274  Sterimol/B3: 6.21547
  Sterimol/B4: 7.83629  Sterimol/L: 19.411 
 
 Surface and Volume Properties
  Accessible surface: 692.498  Positive charged surface: 420.555  Negative charged surface: 271.942  Volume: 398.875
  Hydrophobic surface: 523.45  Hydrophilic surface: 169.048
 
 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.