MMsINC Database Search


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MMsINC code: MMs03226486

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

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

InChI:

InChI=1/C10H9NO4/c12-6-5-9(13)11-8-4-2-1-3-7(8)10(14)15/h1-4,6H,5H2,(H,11,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.51639 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -1.73129	SlogP: -0.4224	Reactive groups: 1

Topological Properties
Globularity: 0.0148005	Sterimol/B1: 2.35768	Sterimol/B2: 2.39534	Sterimol/B3: 3.52877
Sterimol/B4: 5.84272	Sterimol/L: 13.0081

Surface and Volume Properties
Accessible surface: 386.574	Positive charged surface: 196.579	Negative charged surface: 189.995	Volume: 182.375
Hydrophobic surface: 210.517	Hydrophilic surface: 176.057

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:

MMs03226481
PUBCHEM-ZINC05234113