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ENAMINE-ZINC02621722

 MMsINC code: MMs01255830
Type: Neutral
Formula: C22H21NO4
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H21NO4/c1-15(24)16-3-7-18(8-4-16)23-19(10-14-22(25)26)9-13-21(23)17-5-11-20(27-2)12-6-17/h3-9,11-13H,10,14H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -4.36951  SlogP: 4.37267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879578  Sterimol/B1: 2.41892  Sterimol/B2: 3.0793  Sterimol/B3: 4.35597
  Sterimol/B4: 11.0694  Sterimol/L: 16.9931 
 
 Surface and Volume Properties
  Accessible surface: 632.246  Positive charged surface: 391.394  Negative charged surface: 240.852  Volume: 352.625
  Hydrophobic surface: 473.528  Hydrophilic surface: 158.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01255831
ENAMINE-ZINC02621722