MMsINC Database Search


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MMsINC code: MMs00528418

Type: Ionized
Formula: C₇H₄Cl₂NO₂-

SMILES:

Clc1cc(Cl)cc(N)c1C(=O)[O-]

InChI:

InChI=1/C7H5Cl2NO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4236 kcal/mol

Physical Properties
Molecular Weight: 205.02 g/mol	logS: -2.80419	SlogP: 0.9391	Reactive groups: 0

Topological Properties
Globularity: 0.00583237	Sterimol/B1: 2.21301	Sterimol/B2: 2.26033	Sterimol/B3: 2.65348
Sterimol/B4: 6.53809	Sterimol/L: 10.4044

Surface and Volume Properties
Accessible surface: 340.69	Positive charged surface: 111.165	Negative charged surface: 229.525	Volume: 154.5
Hydrophobic surface: 217.921	Hydrophilic surface: 122.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00528417
CHEMBLOCK-ZINC01564783