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PUBCHEM-ZINC05968045

 MMsINC code: MMs03467715
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C\C=1C(=O)NC(=O)N(C=1O)c1ccc(cc1C)C
InChI:   InChI=1/C18H21N3O4/c1-11-5-6-15(12(2)8-11)21-17(23)14(16(22)20-18(21)24)10-19-9-13-4-3-7-25-13/h5-6,8,10,13,23H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.56053  SlogP: 2.37904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676441  Sterimol/B1: 2.51088  Sterimol/B2: 3.99939  Sterimol/B3: 4.40942
  Sterimol/B4: 6.36537  Sterimol/L: 18.8537 
 
 Surface and Volume Properties
  Accessible surface: 606.441  Positive charged surface: 422.636  Negative charged surface: 183.805  Volume: 321.875
  Hydrophobic surface: 450.849  Hydrophilic surface: 155.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.