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CHEMBRIDGE-ZINC05014244

 MMsINC code: MMs00826847
Type: Neutral
Formula: C17H18N2O3
SMILES:   O(C)c1ccc(cc1)/C(=N/OC(=O)c1ccc(cc1C)C)/N
InChI:   InChI=1/C17H18N2O3/c1-11-4-9-15(12(2)10-11)17(20)22-19-16(18)13-5-7-14(21-3)8-6-13/h4-10H,1-3H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.92645  SlogP: 2.78934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00549868  Sterimol/B1: 2.43406  Sterimol/B2: 2.51272  Sterimol/B3: 3.97352
  Sterimol/B4: 5.36646  Sterimol/L: 18.9812 
 
 Surface and Volume Properties
  Accessible surface: 561.344  Positive charged surface: 357.829  Negative charged surface: 203.515  Volume: 290.75
  Hydrophobic surface: 461.01  Hydrophilic surface: 100.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.