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PUBCHEM-ZINC06932474

 MMsINC code: MMs03906099
Type: Neutral
Formula: C19H19NO5
SMILES:   O1c2cc(OC)ccc2/C(=N/OC(=O)c2ccc(OC)cc2)/CC1C
InChI:   InChI=1/C19H19NO5/c1-12-10-17(16-9-8-15(23-3)11-18(16)24-12)20-25-19(21)13-4-6-14(22-2)7-5-13/h4-9,11-12H,10H2,1-3H3/b20-17-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -4.49013  SlogP: 3.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241259  Sterimol/B1: 2.49002  Sterimol/B2: 3.48086  Sterimol/B3: 3.76202
  Sterimol/B4: 9.01884  Sterimol/L: 16.8657 
 
 Surface and Volume Properties
  Accessible surface: 595.115  Positive charged surface: 406.053  Negative charged surface: 189.063  Volume: 321.625
  Hydrophobic surface: 486.502  Hydrophilic surface: 108.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.