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CHEMBRIDGE-ZINC04985734

 MMsINC code: MMs00819637
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(C)c1cc(ccc1OC)/C(=N/OC(=O)c1cc(ccc1)C)/N
InChI:   InChI=1/C17H18N2O4/c1-11-5-4-6-13(9-11)17(20)23-19-16(18)12-7-8-14(21-2)15(10-12)22-3/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)=125.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -4.50291  SlogP: 2.48952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497242  Sterimol/B1: 2.37904  Sterimol/B2: 2.5123  Sterimol/B3: 3.24223
  Sterimol/B4: 6.31561  Sterimol/L: 18.2793 
 
 Surface and Volume Properties
  Accessible surface: 586.805  Positive charged surface: 394.386  Negative charged surface: 192.418  Volume: 300.625
  Hydrophobic surface: 469.875  Hydrophilic surface: 116.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.