MMsINC Database Search


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MMsINC code: MMs00019324

Type: Neutral
Formula: C₁₄H₉ClO₃

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7842 kcal/mol

Physical Properties
Molecular Weight: 260.676 g/mol	logS: -4.16138	SlogP: 3.2692	Reactive groups: 0

Topological Properties
Globularity: 0.181542	Sterimol/B1: 2.62717	Sterimol/B2: 3.5081	Sterimol/B3: 4.60349
Sterimol/B4: 6.72701	Sterimol/L: 13.2893

Surface and Volume Properties
Accessible surface: 445.634	Positive charged surface: 196.147	Negative charged surface: 249.487	Volume: 229.75
Hydrophobic surface: 340.807	Hydrophilic surface: 104.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00019325
ALFAAESAR-ZINC00056527