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CHEMBRIDGE-ZINC04820036

 MMsINC code: MMs00792032
Type: Neutral
Formula: C22H23NO5
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCCOC)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C22H23NO5/c1-14-7-9-15(10-8-14)20(25)18-19(16-5-3-6-17(24)13-16)23(11-4-12-28-2)22(27)21(18)26/h3,5-10,13,19,24,26H,4,11-12H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.31898  SlogP: 3.41092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151302  Sterimol/B1: 2.50601  Sterimol/B2: 5.33514  Sterimol/B3: 5.91627
  Sterimol/B4: 6.53718  Sterimol/L: 17.7799 
 
 Surface and Volume Properties
  Accessible surface: 656.797  Positive charged surface: 434.78  Negative charged surface: 222.016  Volume: 368.75
  Hydrophobic surface: 490.799  Hydrophilic surface: 165.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00792034
CHEMBRIDGE-ZINC04820036


MMs00792033
CHEMBRIDGE-ZINC04820036


MMs00792035
CHEMBRIDGE-ZINC04820036