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ASINEX-ZINC04170584

 MMsINC code: MMs00314642
Type: Tautomer
Formula: C22H21NO6
SMILES:   O(C)c1ccc(cc1)C\1N(CCC(O)=O)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,19,26H,11-12H2,1-2H3,(H,24,25)/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -4.26466  SlogP: 2.99552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127128  Sterimol/B1: 3.40509  Sterimol/B2: 4.86756  Sterimol/B3: 6.02465
  Sterimol/B4: 7.78026  Sterimol/L: 16.8312 
 
 Surface and Volume Properties
  Accessible surface: 653.949  Positive charged surface: 397.273  Negative charged surface: 256.677  Volume: 365.625
  Hydrophobic surface: 455.602  Hydrophilic surface: 198.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00314638
ASINEX-ZINC04170584