MMsINC Database Search


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MMsINC code: MMs00048637

Type: Ionized
Formula: C₁₁H₆ClO₃-

SMILES:

Clc1ccccc1-c1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4614 kcal/mol

Physical Properties
Molecular Weight: 221.619 g/mol	logS: -4.49577	SlogP: 1.9635	Reactive groups: 0

Topological Properties
Globularity: 0.0611981	Sterimol/B1: 2.6111	Sterimol/B2: 2.67906	Sterimol/B3: 3.8265
Sterimol/B4: 5.44143	Sterimol/L: 12.9859

Surface and Volume Properties
Accessible surface: 397.636	Positive charged surface: 151.946	Negative charged surface: 245.69	Volume: 189.125
Hydrophobic surface: 298.319	Hydrophilic surface: 99.317

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:

MMs00048636
APOLLO-ZINC00280585