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PUBCHEM-ZINC01476141

 MMsINC code: MMs02811621
Type: Neutral
Formula: C23H22N2O5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C23H22N2O5/c26-20(24-13-14-6-8-15(9-7-14)23(29)30)16-10-11-18-19(12-16)22(28)25(21(18)27)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,24,26)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.2893  SlogP: 3.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341763  Sterimol/B1: 2.53081  Sterimol/B2: 4.21282  Sterimol/B3: 4.83286
  Sterimol/B4: 4.87346  Sterimol/L: 21.8242 
 
 Surface and Volume Properties
  Accessible surface: 678.663  Positive charged surface: 412.362  Negative charged surface: 266.301  Volume: 376.875
  Hydrophobic surface: 470.1  Hydrophilic surface: 208.563
 
 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


MMs02811622
PUBCHEM-ZINC01476141