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ENAMINE-ZINC04948947

 MMsINC code: MMs01569234
Type: Neutral
Formula: C18H15N3O5
SMILES:   O=C1C2=C(NC=3NC(=O)NC(=O)C=3C2c2ccc(cc2)C(O)=O)CCC1
InChI:   InChI=1/C18H15N3O5/c22-11-3-1-2-10-13(11)12(8-4-6-9(7-5-8)17(24)25)14-15(19-10)20-18(26)21-16(14)23/h4-7,12H,1-3H2,(H,24,25)(H3,19,20,21,23,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=6.90106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -3.39327  SlogP: 1.1297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252115  Sterimol/B1: 2.54141  Sterimol/B2: 5.35907  Sterimol/B3: 5.49772
  Sterimol/B4: 6.99185  Sterimol/L: 13.0784 
 
 Surface and Volume Properties
  Accessible surface: 536.145  Positive charged surface: 327.905  Negative charged surface: 208.24  Volume: 300.25
  Hydrophobic surface: 243.483  Hydrophilic surface: 292.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01569235
ENAMINE-ZINC04948947