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MMsINC code: MMs00048636

Type: Neutral
Formula: C₁₁H₇ClO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5129 kcal/mol

Physical Properties
Molecular Weight: 222.627 g/mol	logS: -4.23532	SlogP: 3.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0498005	Sterimol/B1: 2.097	Sterimol/B2: 3.05521	Sterimol/B3: 3.87737
Sterimol/B4: 5.1269	Sterimol/L: 12.9545

Surface and Volume Properties
Accessible surface: 405.642	Positive charged surface: 185.543	Negative charged surface: 220.099	Volume: 191.625
Hydrophobic surface: 297.671	Hydrophilic surface: 107.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00048637
APOLLO-ZINC00280585