MMsINC Database Search


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

MMsINC code: MMs03329682

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(\C=C(\O)/NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-6,8,13,16-17,19H,7H2,1H3,(H,20,21)/p-1/b14-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5771 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.30761	SlogP: 0.40687	Reactive groups: 1

Topological Properties
Globularity: 0.133751	Sterimol/B1: 2.48183	Sterimol/B2: 3.02316	Sterimol/B3: 4.16966
Sterimol/B4: 8.07016	Sterimol/L: 13.7478

Surface and Volume Properties
Accessible surface: 505.797	Positive charged surface: 275.321	Negative charged surface: 226.197	Volume: 267
Hydrophobic surface: 341.967	Hydrophilic surface: 163.83

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

Parent related molecule:

MMs03329677
PUBCHEM-ZINC05631705