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AURORAFEINCHEMIE-ZINC04089378

 MMsINC code: MMs00468396
Type: Neutral
Formula: C25H27NO4
SMILES:   O1c2c(cc3CCC(Oc3c2)(C)C)C(C)=C(CC(=O)NC(C)c2ccccc2)C1=O
InChI:   InChI=1/C25H27NO4/c1-15-19-12-18-10-11-25(3,4)30-21(18)14-22(19)29-24(28)20(15)13-23(27)26-16(2)17-8-6-5-7-9-17/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.35103  SlogP: 4.84567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567662  Sterimol/B1: 2.18157  Sterimol/B2: 2.97328  Sterimol/B3: 5.6564
  Sterimol/B4: 6.4043  Sterimol/L: 20.9485 
 
 Surface and Volume Properties
  Accessible surface: 700.567  Positive charged surface: 436.405  Negative charged surface: 264.162  Volume: 398.75
  Hydrophobic surface: 560.307  Hydrophilic surface: 140.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.