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MMsINC code: MMs02533066

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1CC(CC(=O)C1\C=N\c1ncccc1C(O)=O)(C)C

InChI:

InChI=1/C15H16N2O4/c1-15(2)6-11(18)10(12(19)7-15)8-17-13-9(14(20)21)4-3-5-16-13/h3-5,8,10H,6-7H2,1-2H3,(H,20,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2402 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.12831	SlogP: 2.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0643425	Sterimol/B1: 3.42773	Sterimol/B2: 3.86643	Sterimol/B3: 3.91452
Sterimol/B4: 5.9312	Sterimol/L: 13.947

Surface and Volume Properties
Accessible surface: 511.594	Positive charged surface: 313.643	Negative charged surface: 197.951	Volume: 263.75
Hydrophobic surface: 287.474	Hydrophilic surface: 224.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02533067
NIH-ZINC04167841