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CHEMBRIDGE-ZINC01170812

 MMsINC code: MMs00679110
Type: Neutral
Formula: C21H20N2O5
SMILES:   O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H20N2O5/c1-12(2)11-23-19(25)16-8-7-15(9-17(16)20(23)26)18(24)22-10-13-3-5-14(6-4-13)21(27)28/h3-9,12H,10-11H2,1-2H3,(H,22,24)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.54891  SlogP: 2.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325673  Sterimol/B1: 3.35379  Sterimol/B2: 4.00365  Sterimol/B3: 4.03252
  Sterimol/B4: 4.84538  Sterimol/L: 20.819 
 
 Surface and Volume Properties
  Accessible surface: 662.452  Positive charged surface: 385.233  Negative charged surface: 277.22  Volume: 352.875
  Hydrophobic surface: 409.876  Hydrophilic surface: 252.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00679111
CHEMBRIDGE-ZINC01170812