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IFLAB-ZINC05258072

 MMsINC code: MMs02087164
Type: Neutral
Formula: C17H20N2O4
SMILES:   OC(CNC(CC(=O)Nc1c2c(ccc1)cccc2)C(O)=O)C
InChI:   InChI=1/C17H20N2O4/c1-11(20)10-18-15(17(22)23)9-16(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,11,15,18,20H,9-10H2,1H3,(H,19,21)(H,22,23)/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.23422  SlogP: 1.592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089899  Sterimol/B1: 2.19907  Sterimol/B2: 3.41383  Sterimol/B3: 4.4808
  Sterimol/B4: 8.09133  Sterimol/L: 15.9484 
 
 Surface and Volume Properties
  Accessible surface: 570.22  Positive charged surface: 352.007  Negative charged surface: 208.717  Volume: 302.125
  Hydrophobic surface: 391.315  Hydrophilic surface: 178.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.