MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02546922

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-8-16-11-7-5-4-6-9(10)11/h4-8,12,16H,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0964 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.8752	SlogP: 2.9138	Reactive groups: 0

Topological Properties
Globularity: 0.0880218	Sterimol/B1: 1.98296	Sterimol/B2: 4.25717	Sterimol/B3: 4.28437
Sterimol/B4: 5.89089	Sterimol/L: 15.9753

Surface and Volume Properties
Accessible surface: 529.999	Positive charged surface: 318.96	Negative charged surface: 206.188	Volume: 274.25
Hydrophobic surface: 318.741	Hydrophilic surface: 211.258

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02546923
OAKWOOD-ZINC02580920