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ENAMINE-ZINC03220556

 MMsINC code: MMs01313086
Type: Neutral
Formula: C13H17N3O5
SMILES:   O=C1C2=C(NC1CC(O)=O)N(CCCC)C(=O)N(C)C2=O
InChI:   InChI=1/C13H17N3O5/c1-3-4-5-16-11-9(12(20)15(2)13(16)21)10(19)7(14-11)6-8(17)18/h7,14H,3-6H2,1-2H3,(H,17,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=2.66468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -1.73451  SlogP: -0.0923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988448  Sterimol/B1: 2.3873  Sterimol/B2: 2.56699  Sterimol/B3: 4.08176
  Sterimol/B4: 9.2596  Sterimol/L: 12.5578 
 
 Surface and Volume Properties
  Accessible surface: 511.436  Positive charged surface: 355.178  Negative charged surface: 156.258  Volume: 263.125
  Hydrophobic surface: 280.027  Hydrophilic surface: 231.409
 
 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


MMs01313087
ENAMINE-ZINC03220556