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PUBCHEM-ZINC05686670

 MMsINC code: MMs03348162
Type: Neutral
Formula: C15H17NO4
SMILES:   O1N=C(C)\C(=C/c2cc(OC)c(OC(C)C)cc2)\C1=O
InChI:   InChI=1/C15H17NO4/c1-9(2)19-13-6-5-11(8-14(13)18-4)7-12-10(3)16-20-15(12)17/h5-9H,1-4H3/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -4.05165  SlogP: 2.7985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813764  Sterimol/B1: 2.28281  Sterimol/B2: 2.32963  Sterimol/B3: 4.09991
  Sterimol/B4: 8.15563  Sterimol/L: 14.4152 
 
 Surface and Volume Properties
  Accessible surface: 504.213  Positive charged surface: 320.421  Negative charged surface: 183.791  Volume: 261.875
  Hydrophobic surface: 355.101  Hydrophilic surface: 149.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.