MMsINC Database Search


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

MMsINC code: MMs01075229

Type: Ionized
Formula: C₂₀H₁₄NO₄-

SMILES:

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

InChI:

InChI=1/C20H15NO4/c22-19(21-18-9-5-4-8-17(18)20(23)24)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/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)=67.7384 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.36743	SlogP: 3.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0495932	Sterimol/B1: 2.69028	Sterimol/B2: 4.56604	Sterimol/B3: 4.7886
Sterimol/B4: 5.1636	Sterimol/L: 18.6577

Surface and Volume Properties
Accessible surface: 578.582	Positive charged surface: 294.33	Negative charged surface: 284.252	Volume: 313.875
Hydrophobic surface: 475.544	Hydrophilic surface: 103.038

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:

MMs01075228
CHEMSTAR-ZINC00467029