MMsINC Database Search


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MMsINC code: MMs00270546

Type: Ionized
Formula: C₉H₇ClNO₃-

SMILES:

Clc1cc(NC(=O)C(=O)[O-])ccc1C

InChI:

InChI=1/C9H8ClNO3/c1-5-2-3-6(4-7(5)10)11-8(12)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6025 kcal/mol

Physical Properties
Molecular Weight: 212.612 g/mol	logS: -2.73802	SlogP: 0.33682	Reactive groups: 0

Topological Properties
Globularity: 0.00889999	Sterimol/B1: 2.37903	Sterimol/B2: 2.37989	Sterimol/B3: 3.9286
Sterimol/B4: 4.68912	Sterimol/L: 12.902

Surface and Volume Properties
Accessible surface: 389.863	Positive charged surface: 157.536	Negative charged surface: 232.327	Volume: 179.625
Hydrophobic surface: 241.882	Hydrophilic surface: 147.981

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:

MMs00270545
ASINEX-ZINC02379867