MMsINC Database Search


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

MMsINC code: MMs02845845

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

o1c2cc(ccc2nc1-c1ccccc1)C(C(=O)[O-])C

InChI:

InChI=1/C16H13NO3/c1-10(16(18)19)12-7-8-13-14(9-12)20-15(17-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6736 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -5.19364	SlogP: 2.3482	Reactive groups: 0

Topological Properties
Globularity: 0.0343717	Sterimol/B1: 2.39118	Sterimol/B2: 3.58754	Sterimol/B3: 4.95135
Sterimol/B4: 5.33633	Sterimol/L: 15.8851

Surface and Volume Properties
Accessible surface: 496.223	Positive charged surface: 261.159	Negative charged surface: 235.064	Volume: 251.625
Hydrophobic surface: 360.364	Hydrophilic surface: 135.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02845844
PUBCHEM-ZINC02005489