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IBS-ZINC00771865

 MMsINC code: MMs01758048
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1c(cccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-25-16-9-5-7-12(19(16)26-2)17-18-13(10-15(22-17)20(23)24)11-6-3-4-8-14(11)21-18/h3-9,15,17,21-22H,10H2,1-2H3,(H,23,24)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.61657  SlogP: 2.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111518  Sterimol/B1: 2.85419  Sterimol/B2: 4.47358  Sterimol/B3: 4.8701
  Sterimol/B4: 8.07723  Sterimol/L: 16.2412 
 
 Surface and Volume Properties
  Accessible surface: 594.86  Positive charged surface: 405.068  Negative charged surface: 184.49  Volume: 330.625
  Hydrophobic surface: 460.021  Hydrophilic surface: 134.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.