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ASINEX-ZINC04820200

 MMsINC code: MMs00374868
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(CC)c1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1ccc(O)cc1
InChI:   InChI=1/C22H23NO6/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(24)9-5-14)23(12-13-28-2)22(27)21(18)26/h4-11,19,24-25H,3,12-13H2,1-2H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.02088  SlogP: 2.9545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636924  Sterimol/B1: 3.56081  Sterimol/B2: 4.14122  Sterimol/B3: 6.30699
  Sterimol/B4: 7.75498  Sterimol/L: 17.5631 
 
 Surface and Volume Properties
  Accessible surface: 674.094  Positive charged surface: 457.189  Negative charged surface: 216.905  Volume: 373.375
  Hydrophobic surface: 510.391  Hydrophilic surface: 163.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00374864
ASINEX-ZINC04820200