MMsINC Database Search


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MMsINC code: MMs00495404

Type: Ionized
Formula: C₉H₇ClNO₃-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)C)cc1

InChI:

InChI=1/C9H8ClNO3/c1-5(12)11-8-3-2-6(10)4-7(8)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)=11.9568 kcal/mol

Physical Properties
Molecular Weight: 212.612 g/mol	logS: -2.55847	SlogP: 0.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0119628	Sterimol/B1: 2.37621	Sterimol/B2: 2.3809	Sterimol/B3: 4.00148
Sterimol/B4: 5.26812	Sterimol/L: 12.59

Surface and Volume Properties
Accessible surface: 378.778	Positive charged surface: 153.746	Negative charged surface: 225.032	Volume: 177.875
Hydrophobic surface: 260.941	Hydrophilic surface: 117.837

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:

MMs00495403
CHEMBLOCK-ZINC00086207