MMsINC Database Search


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

MMsINC code: MMs02874010

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

o1cccc1/C(=C(\NC(=O)c1ccccc1)/C(=O)[O-])/C

InChI:

InChI=1/C15H13NO4/c1-10(12-8-5-9-20-12)13(15(18)19)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3137 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.89509	SlogP: 1.1905	Reactive groups: 0

Topological Properties
Globularity: 0.0349083	Sterimol/B1: 2.12557	Sterimol/B2: 2.39665	Sterimol/B3: 4.3537
Sterimol/B4: 6.42585	Sterimol/L: 15.6515

Surface and Volume Properties
Accessible surface: 492.689	Positive charged surface: 222.903	Negative charged surface: 269.786	Volume: 252.25
Hydrophobic surface: 388.471	Hydrophilic surface: 104.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02874009
PUBCHEM-ZINC02126914