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ENAMINE-ZINC02707486

 MMsINC code: MMs01286106
Type: Ionized
Formula: C19H19N2O5-
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(CC(=O)[O-])C(=O)[O-]
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)/p-1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.37 g/mol  logS: -3.34998  SlogP: -1.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529606  Sterimol/B1: 2.56108  Sterimol/B2: 2.60053  Sterimol/B3: 3.96153
  Sterimol/B4: 9.15073  Sterimol/L: 15.6187 
 
 Surface and Volume Properties
  Accessible surface: 589.244  Positive charged surface: 305.051  Negative charged surface: 273.784  Volume: 327
  Hydrophobic surface: 392.891  Hydrophilic surface: 196.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs01286105
ENAMINE-ZINC02707486