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ASINEX-ZINC04312588

 MMsINC code: MMs00324609
Type: Tautomer
Formula: C21H21NO5
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCOC)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H21NO5/c1-13-6-8-14(9-7-13)19(24)17-18(15-4-3-5-16(23)12-15)22(10-11-27-2)21(26)20(17)25/h3-9,12,18,23,25H,10-11H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.11721  SlogP: 3.02082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246143  Sterimol/B1: 3.35739  Sterimol/B2: 4.81384  Sterimol/B3: 6.51622
  Sterimol/B4: 8.54139  Sterimol/L: 13.6592 
 
 Surface and Volume Properties
  Accessible surface: 632.282  Positive charged surface: 413.189  Negative charged surface: 219.092  Volume: 351.125
  Hydrophobic surface: 477.846  Hydrophilic surface: 154.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00324608
ASINEX-ZINC04312588