MMsINC Database Search


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MMsINC code: MMs00019242

Type: Neutral
Formula: C₁₀H₇ClO₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C\C(O)=O

InChI:

InChI=1/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5736 kcal/mol

Physical Properties
Molecular Weight: 210.616 g/mol	logS: -2.92574	SlogP: 2.1635	Reactive groups: 1

Topological Properties
Globularity: 7.89823e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09815	Sterimol/B3: 2.61122
Sterimol/B4: 5.29834	Sterimol/L: 14.4586

Surface and Volume Properties
Accessible surface: 397.686	Positive charged surface: 156.504	Negative charged surface: 241.181	Volume: 183.125
Hydrophobic surface: 259.699	Hydrophilic surface: 137.987

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

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Ions/Tautomers related molecules

MMs00019243
ALFAAESAR-ZINC00033172