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ASINEX-ZINC00887332

 MMsINC code: MMs00208523
Type: Neutral
Formula: C20H19NO5
SMILES:   O(C(C)C)c1ccc(cc1)C1CC(=O)N(C1=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C20H19NO5/c1-12(2)26-16-8-6-13(7-9-16)17-11-18(22)21(19(17)23)15-5-3-4-14(10-15)20(24)25/h3-10,12,17H,11H2,1-2H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.27718  SlogP: 3.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421215  Sterimol/B1: 3.43902  Sterimol/B2: 4.09123  Sterimol/B3: 4.30795
  Sterimol/B4: 5.83065  Sterimol/L: 18.9273 
 
 Surface and Volume Properties
  Accessible surface: 610.009  Positive charged surface: 347.418  Negative charged surface: 262.591  Volume: 329.25
  Hydrophobic surface: 394.876  Hydrophilic surface: 215.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00208524
ASINEX-ZINC00887332