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PUBCHEM-ZINC06855616

 MMsINC code: MMs03875457
Type: Neutral
Formula: C20H20N2O4
SMILES:   Oc1cc(ccc1)C1NC(=O)NC(=C)C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C20H20N2O4/c1-13-17(19(24)26-11-10-14-6-3-2-4-7-14)18(22-20(25)21-13)15-8-5-9-16(23)12-15/h2-9,12,17-18,23H,1,10-11H2,(H2,21,22,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.71492  SlogP: 2.75737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628088  Sterimol/B1: 2.15307  Sterimol/B2: 3.35315  Sterimol/B3: 6.18299
  Sterimol/B4: 6.19317  Sterimol/L: 18.6814 
 
 Surface and Volume Properties
  Accessible surface: 620.725  Positive charged surface: 373.361  Negative charged surface: 247.364  Volume: 333.75
  Hydrophobic surface: 431.045  Hydrophilic surface: 189.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.