MMsINC Database Search


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

MMsINC code: MMs00095781

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(C)c1ccccc1NC(=O)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4136 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.6351	SlogP: 1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0474908	Sterimol/B1: 2.09625	Sterimol/B2: 2.49521	Sterimol/B3: 4.82008
Sterimol/B4: 6.94719	Sterimol/L: 14.5059

Surface and Volume Properties
Accessible surface: 474.692	Positive charged surface: 270.08	Negative charged surface: 204.612	Volume: 248.375
Hydrophobic surface: 378.984	Hydrophilic surface: 95.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00095780
ASINEX-ZINC00236116