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MMsINC code: MMs02629655

Type: Ionized
Formula: C₉H₇ClNO₃-

SMILES:

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

InChI:

InChI=1/C9H8ClNO3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/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)=26.8038 kcal/mol

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

Topological Properties
Globularity: 0.017519	Sterimol/B1: 2.6415	Sterimol/B2: 2.6987	Sterimol/B3: 3.79414
Sterimol/B4: 4.83335	Sterimol/L: 12.7255

Surface and Volume Properties
Accessible surface: 389.229	Positive charged surface: 158.129	Negative charged surface: 231.1	Volume: 178.875
Hydrophobic surface: 251.468	Hydrophilic surface: 137.761

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:

MMs02629654
PUBCHEM-ZINC00045787