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MAYBRIDGE-ZINC04390266

 MMsINC code: MMs02173971
Type: Ionized
Formula: C18H20N3O5-
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccc(NC(=O)CCC(=O)[O-])cc1)C)CC
InChI:   InChI=1/C18H21N3O5/c1-4-26-18(25)17-11(2)20-21(12(17)3)14-7-5-13(6-8-14)19-15(22)9-10-16(23)24/h5-8H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=46.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.374 g/mol  logS: -3.09673  SlogP: 1.13444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140964  Sterimol/B1: 2.10545  Sterimol/B2: 3.60621  Sterimol/B3: 3.95672
  Sterimol/B4: 5.25412  Sterimol/L: 22.3417 
 
 Surface and Volume Properties
  Accessible surface: 638.89  Positive charged surface: 384.723  Negative charged surface: 254.167  Volume: 335.75
  Hydrophobic surface: 436.545  Hydrophilic surface: 202.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02173970
MAYBRIDGE-ZINC04390266