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AURORAFEINCHEMIE-ZINC05938144

 MMsINC code: MMs00476621
Type: Neutral
Formula: C23H23NO5
SMILES:   O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C23H23NO5/c1-14(2)21(24-22(26)16-7-5-4-6-8-16)23(27)28-13-17-12-20(25)29-19-11-15(3)9-10-18(17)19/h4-12,14,21H,13H2,1-3H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -6.3339  SlogP: 3.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213603  Sterimol/B1: 3.10779  Sterimol/B2: 3.23158  Sterimol/B3: 3.28894
  Sterimol/B4: 7.37211  Sterimol/L: 20.5842 
 
 Surface and Volume Properties
  Accessible surface: 672.326  Positive charged surface: 376.632  Negative charged surface: 295.694  Volume: 374.875
  Hydrophobic surface: 517.612  Hydrophilic surface: 154.714
 
 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.