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ENAMINE-ZINC04948947

 MMsINC code: MMs01569235
Type: Ionized
Formula: C18H14N3O5-
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)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.09132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.326 g/mol  logS: -3.65372  SlogP: -0.205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220926  Sterimol/B1: 2.56244  Sterimol/B2: 4.51641  Sterimol/B3: 5.5784
  Sterimol/B4: 7.9769  Sterimol/L: 13.4694 
 
 Surface and Volume Properties
  Accessible surface: 547.063  Positive charged surface: 310.615  Negative charged surface: 236.448  Volume: 302.625
  Hydrophobic surface: 254.694  Hydrophilic surface: 292.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01569234
ENAMINE-ZINC04948947