MMsINC Database Search


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MMsINC code: MMs00001128

Type: Ionized
Formula: C₉H₄Cl₂NO₂-

SMILES:

Clc1c2cc([nH]c2ccc1Cl)C(=O)[O-]

InChI:

InChI=1/C9H5Cl2NO2/c10-5-1-2-6-4(8(5)11)3-7(12-6)9(13)14/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)=20.8048 kcal/mol

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

Topological Properties
Globularity: 1.99234e-08	Sterimol/B1: 2.09715	Sterimol/B2: 2.09772	Sterimol/B3: 2.5687
Sterimol/B4: 6.56945	Sterimol/L: 12.1082

Surface and Volume Properties
Accessible surface: 374.467	Positive charged surface: 112.122	Negative charged surface: 256.258	Volume: 178.875
Hydrophobic surface: 254.252	Hydrophilic surface: 120.215

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:

MMs00001127
ACDBLOCKS-ZINC02582703