MMsINC Database Search


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

MMsINC code: MMs01740592

Type: Ionized
Formula: C₂₀H₁₄NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H15NO3/c22-19(21-18-9-5-4-8-17(18)20(23)24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8958 kcal/mol

Physical Properties
Molecular Weight: 316.336 g/mol	logS: -6.0111	SlogP: 2.9694	Reactive groups: 0

Topological Properties
Globularity: 0.0116497	Sterimol/B1: 2.6347	Sterimol/B2: 2.7378	Sterimol/B3: 4.71357
Sterimol/B4: 4.77074	Sterimol/L: 18.6274

Surface and Volume Properties
Accessible surface: 562.45	Positive charged surface: 274.728	Negative charged surface: 282.251	Volume: 304.625
Hydrophobic surface: 455.66	Hydrophilic surface: 106.79

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:

MMs01740591
IBS-ZINC00499675