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AURORAFEINCHEMIE-ZINC06779365

 MMsINC code: MMs00481291
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C25H25NO5/c1-15(2)23(26-24(28)16-7-4-3-5-8-16)25(29)30-14-19-13-22(27)31-21-12-18-10-6-9-17(18)11-20(19)21/h3-5,7-8,11-13,15,23H,6,9-10,14H2,1-2H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -7.221  SlogP: 3.47544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212381  Sterimol/B1: 2.63311  Sterimol/B2: 3.26067  Sterimol/B3: 3.77015
  Sterimol/B4: 8.3168  Sterimol/L: 20.4959 
 
 Surface and Volume Properties
  Accessible surface: 703.949  Positive charged surface: 420.061  Negative charged surface: 283.888  Volume: 398.875
  Hydrophobic surface: 551.872  Hydrophilic surface: 152.077
 
 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.