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IFLAB-ZINC04568717

 MMsINC code: MMs02059302
Type: Neutral
Formula: C20H23N3O6
SMILES:   o1cccc1CNC(=O)C(=O)NCC(N1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H23N3O6/c24-19(21-11-15-2-1-7-27-15)20(25)22-12-16(23-5-8-26-9-6-23)14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10,16H,5-6,8-9,11-13H2,(H,21,24)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -3.36752  SlogP: 1.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547046  Sterimol/B1: 3.67225  Sterimol/B2: 3.81179  Sterimol/B3: 4.82158
  Sterimol/B4: 9.03913  Sterimol/L: 18.6487 
 
 Surface and Volume Properties
  Accessible surface: 681.94  Positive charged surface: 466.19  Negative charged surface: 215.75  Volume: 365.125
  Hydrophobic surface: 497.37  Hydrophilic surface: 184.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02059303
IFLAB-ZINC04568717