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CHEMDIV-ZINC01201200

 MMsINC code: MMs00864075
Type: Tautomer
Formula: C26H23NO4
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCc2ccccc2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C26H23NO4/c1-31-21-14-12-20(13-15-21)24(28)22-23(19-10-6-3-7-11-19)27(26(30)25(22)29)17-16-18-8-4-2-5-9-18/h2-15,22-23H,16-17H2,1H3/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.64069  SlogP: 3.98487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132494  Sterimol/B1: 2.4118  Sterimol/B2: 2.94326  Sterimol/B3: 7.11674
  Sterimol/B4: 8.05383  Sterimol/L: 18.4531 
 
 Surface and Volume Properties
  Accessible surface: 667.798  Positive charged surface: 400.58  Negative charged surface: 267.219  Volume: 401
  Hydrophobic surface: 559.916  Hydrophilic surface: 107.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs00864074
CHEMDIV-ZINC01201200