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CHEMDIV-ZINC03028682

 MMsINC code: MMs00904789
Type: Neutral
Formula: C19H21N3O5
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCOC)ccc1
InChI:   InChI=1/C19H21N3O5/c1-26-11-10-20-17(23)19(25)15-8-3-4-9-16(15)21-18(24)22(19)13-6-5-7-14(12-13)27-2/h3-9,12,25H,10-11H2,1-2H3,(H,20,23)(H,21,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.48747  SlogP: 1.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155076  Sterimol/B1: 2.49003  Sterimol/B2: 3.61002  Sterimol/B3: 4.94412
  Sterimol/B4: 8.95197  Sterimol/L: 14.7833 
 
 Surface and Volume Properties
  Accessible surface: 609.881  Positive charged surface: 430.739  Negative charged surface: 179.141  Volume: 343.5
  Hydrophobic surface: 485.998  Hydrophilic surface: 123.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.