MMsINC Database Search


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MMsINC code: MMs02533068

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

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)/p-1/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6869 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.38876	SlogP: 0.7218	Reactive groups: 0

Topological Properties
Globularity: 0.101671	Sterimol/B1: 3.95863	Sterimol/B2: 3.98156	Sterimol/B3: 4.38062
Sterimol/B4: 5.12579	Sterimol/L: 14.3095

Surface and Volume Properties
Accessible surface: 490.98	Positive charged surface: 271.011	Negative charged surface: 219.968	Volume: 265.75
Hydrophobic surface: 287.438	Hydrophilic surface: 203.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02533066
NIH-ZINC04167841