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MAYBRIDGE-ZINC01044776

MMsINC code: MMs02155718

Type: Neutral
Formula: C22H23NO4
SMILES:   O1c2c(ccc(NC(=O)c3ccc(cc3)C(C)(C)C)c2)C(=CC1=O)COC
InChI:   InChI=1/C22H23NO4/c1-22(2,3)16-7-5-14(6-8-16)21(25)23-17-9-10-18-15(13-26-4)11-20(24)27-19(18)12-17/h5-12H,13H2,1-4H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -6.9128  SlogP: 4.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200941  Sterimol/B1: 2.48268  Sterimol/B2: 4.32151  Sterimol/B3: 4.6537
  Sterimol/B4: 4.76828  Sterimol/L: 21.0525 
 
 Surface and Volume Properties
  Accessible surface: 644.3  Positive charged surface: 412.228  Negative charged surface: 232.073  Volume: 356.625
  Hydrophobic surface: 484.769  Hydrophilic surface: 159.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.