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OAKWOOD-ZINC02571851

MMsINC code: MMs02546422

Type: Ionized
Formula: C₇H₃ClIO₂-

SMILES:

Ic1cc(ccc1Cl)C(=O)[O-]

InChI:

InChI=1/C7H4ClIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4135 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 281.456 g/mol	logS: -3.34054	SlogP: 1.3081	Reactive groups: 0

Topological Properties
Globularity: 2.47314e-08	Sterimol/B1: 2.3578	Sterimol/B2: 2.3582	Sterimol/B3: 2.64968
Sterimol/B4: 6.35464	Sterimol/L: 10.5666

Surface and Volume Properties
Accessible surface: 347.473	Positive charged surface: 77.6518	Negative charged surface: 269.821	Volume: 162.875
Hydrophobic surface: 258.596	Hydrophilic surface: 88.877

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02546421
OAKWOOD-ZINC02571851