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ASINEX-ZINC00887333

 MMsINC code: MMs00208526
Type: Ionized
Formula: C20H18NO5-
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)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.53763  SlogP: 1.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104189  Sterimol/B1: 2.34662  Sterimol/B2: 3.56458  Sterimol/B3: 4.70465
  Sterimol/B4: 7.06277  Sterimol/L: 17.7175 
 
 Surface and Volume Properties
  Accessible surface: 603.298  Positive charged surface: 322.611  Negative charged surface: 280.687  Volume: 329.875
  Hydrophobic surface: 413.324  Hydrophilic surface: 189.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00208525
ASINEX-ZINC00887333