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CHEMDIV-ZINC05414079

 MMsINC code: MMs00996068
Type: Ionized
Formula: C20H22NO4-
SMILES:   O(C)c1ccc(NC(=O)C(Cc2ccc(cc2)C)C(C(=O)[O-])C)cc1
InChI:   InChI=1/C20H23NO4/c1-13-4-6-15(7-5-13)12-18(14(2)20(23)24)19(22)21-16-8-10-17(25-3)11-9-16/h4-11,14,18H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.399 g/mol  logS: -4.0371  SlogP: 2.18699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122413  Sterimol/B1: 2.15795  Sterimol/B2: 3.61748  Sterimol/B3: 4.26395
  Sterimol/B4: 11.1633  Sterimol/L: 14.9791 
 
 Surface and Volume Properties
  Accessible surface: 618.118  Positive charged surface: 368.584  Negative charged surface: 249.534  Volume: 337.25
  Hydrophobic surface: 501.151  Hydrophilic surface: 116.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00996067
CHEMDIV-ZINC05414079