MMsINC Database Search


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MMsINC code: MMs00001112

Type: Ionized
Formula: C₉H₄Cl₂NO₂-

SMILES:

Clc1c2[nH]c(cc2ccc1Cl)C(=O)[O-]

InChI:

InChI=1/C9H5Cl2NO2/c10-5-2-1-4-3-6(9(13)14)12-8(4)7(5)11/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8927 kcal/mol

Physical Properties
Molecular Weight: 229.042 g/mol	logS: -3.52613	SlogP: 1.8382	Reactive groups: 0

Topological Properties
Globularity: 1.90814e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09796	Sterimol/B3: 2.57099
Sterimol/B4: 6.60798	Sterimol/L: 12.1021

Surface and Volume Properties
Accessible surface: 375.66	Positive charged surface: 110.957	Negative charged surface: 258.879	Volume: 177
Hydrophobic surface: 262.255	Hydrophilic surface: 113.405

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:

MMs00001111
ACDBLOCKS-ZINC02582692