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ENAMINE-ZINC03355292

 MMsINC code: MMs01392340
Type: Neutral
Formula: C20H20N2O5
SMILES:   O=C1N(CC(OCC(=O)c2c3c([nH]c2)cccc3)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H20N2O5/c23-17(15-9-21-16-8-4-3-5-12(15)16)11-27-18(24)10-22-19(25)13-6-1-2-7-14(13)20(22)26/h3-5,8-9,13-14,21H,1-2,6-7,10-11H2/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.08637  SlogP: 2.069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314269  Sterimol/B1: 2.57475  Sterimol/B2: 4.00583  Sterimol/B3: 4.02112
  Sterimol/B4: 5.73751  Sterimol/L: 20.4422 
 
 Surface and Volume Properties
  Accessible surface: 627.055  Positive charged surface: 381.942  Negative charged surface: 239.269  Volume: 335.875
  Hydrophobic surface: 437.047  Hydrophilic surface: 190.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.