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ASINEX-ZINC01757261

 MMsINC code: MMs00256404
Type: Tautomer
Formula: C21H21NO6
SMILES:   O(C)c1ccc(cc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cc(O)ccc1
InChI:   InChI=1/C21H21NO6/c1-27-11-10-22-18(14-4-3-5-15(23)12-14)17(20(25)21(22)26)19(24)13-6-8-16(28-2)9-7-13/h3-9,12,18,23,25H,10-11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.69367  SlogP: 2.721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156088  Sterimol/B1: 4.0049  Sterimol/B2: 4.32193  Sterimol/B3: 4.78177
  Sterimol/B4: 7.0303  Sterimol/L: 16.8252 
 
 Surface and Volume Properties
  Accessible surface: 622.145  Positive charged surface: 430.679  Negative charged surface: 191.466  Volume: 355.875
  Hydrophobic surface: 454.051  Hydrophilic surface: 168.094
 
 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:


MMs00256403
ASINEX-ZINC01757261