MMsINC Database Search


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MMsINC code: MMs00288448

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

ClCC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C8H7ClO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3995 kcal/mol

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -1.73117	SlogP: 1.5193	Reactive groups: 1

Topological Properties
Globularity: 0.026887	Sterimol/B1: 2.21306	Sterimol/B2: 2.50535	Sterimol/B3: 2.52975
Sterimol/B4: 5.69741	Sterimol/L: 11.9651

Surface and Volume Properties
Accessible surface: 351.158	Positive charged surface: 178.513	Negative charged surface: 172.645	Volume: 155.5
Hydrophobic surface: 158.923	Hydrophilic surface: 192.235

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: no related molecules available.