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ASINEX-ZINC02067366

 MMsINC code: MMs00262789
Type: Neutral
Formula: C21H19NO5
SMILES:   Oc1ccc(cc1)CC(\N=C\1/CC(=O)C(=O)c2c/1cccc2)C(OCC)=O
InChI:   InChI=1/C21H19NO5/c1-2-27-21(26)18(11-13-7-9-14(23)10-8-13)22-17-12-19(24)20(25)16-6-4-3-5-15(16)17/h3-10,18,23H,2,11-12H2,1H3/b22-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -4.65438  SlogP: 2.51117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188699  Sterimol/B1: 3.71112  Sterimol/B2: 4.31946  Sterimol/B3: 4.78674
  Sterimol/B4: 8.23001  Sterimol/L: 15.5141 
 
 Surface and Volume Properties
  Accessible surface: 611.998  Positive charged surface: 352.81  Negative charged surface: 259.188  Volume: 343.125
  Hydrophobic surface: 415.081  Hydrophilic surface: 196.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00262790
ASINEX-ZINC02067366