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PUBCHEM-ZINC06204552

 MMsINC code: MMs03612159
Type: Neutral
Formula: C17H17NO4
SMILES:   Oc1cc(ccc1O)\C=N\c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C17H17NO4/c1-2-9-22-17(21)13-4-6-14(7-5-13)18-11-12-3-8-15(19)16(20)10-12/h3-8,10-11,19-20H,2,9H2,1H3/b18-11+

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Potential Energy
Epot(MMFF94)=68.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.49643  SlogP: 3.4152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154126  Sterimol/B1: 2.73283  Sterimol/B2: 2.92318  Sterimol/B3: 3.18526
  Sterimol/B4: 5.54731  Sterimol/L: 19.9393 
 
 Surface and Volume Properties
  Accessible surface: 587.37  Positive charged surface: 376.184  Negative charged surface: 211.187  Volume: 287.625
  Hydrophobic surface: 412.519  Hydrophilic surface: 174.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.