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ENAMINE-ZINC02707482

 MMsINC code: MMs01286099
Type: Neutral
Formula: C19H20N2O5
SMILES:   OC(CNC(CC(O)=O)C(O)=O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H20N2O5/c22-12(10-20-15(19(25)26)9-18(23)24)11-21-16-7-3-1-5-13(16)14-6-2-4-8-17(14)21/h1-8,12,15,20,22H,9-11H2,(H,23,24)(H,25,26)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -2.85347  SlogP: 1.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541282  Sterimol/B1: 2.84222  Sterimol/B2: 3.31996  Sterimol/B3: 3.53177
  Sterimol/B4: 9.01723  Sterimol/L: 14.9649 
 
 Surface and Volume Properties
  Accessible surface: 602.988  Positive charged surface: 343.75  Negative charged surface: 248.381  Volume: 328.5
  Hydrophobic surface: 399.984  Hydrophilic surface: 203.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01286100
ENAMINE-ZINC02707482