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CHEMDIV-ZINC01798112

 MMsINC code: MMs00868520
Type: Neutral
Formula: C22H18N2O4
SMILES:   O1C=C(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)C(=O)c2c1cc(cc2)C
InChI:   InChI=1/C22H18N2O4/c1-11-6-7-13-18(8-11)28-10-15(21(13)25)20-19-14(9-17(24-20)22(26)27)12-4-2-3-5-16(12)23-19/h2-8,10,17,20,23-24H,9H2,1H3,(H,26,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -5.12267  SlogP: 3.37099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938758  Sterimol/B1: 2.92061  Sterimol/B2: 4.58134  Sterimol/B3: 5.64868
  Sterimol/B4: 5.70444  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 599.019  Positive charged surface: 334.899  Negative charged surface: 258.063  Volume: 340.5
  Hydrophobic surface: 467.411  Hydrophilic surface: 131.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.