MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ALFAAESAR-ZINC00153301

MMsINC code: MMs00019933

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8256 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.24904	SlogP: 2.34662	Reactive groups: 0

Topological Properties
Globularity: 0.0149535	Sterimol/B1: 2.10179	Sterimol/B2: 2.5121	Sterimol/B3: 3.83643
Sterimol/B4: 4.67444	Sterimol/L: 10.7177

Surface and Volume Properties
Accessible surface: 339.814	Positive charged surface: 158.21	Negative charged surface: 181.604	Volume: 150
Hydrophobic surface: 241.803	Hydrophilic surface: 98.011

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00019934
ALFAAESAR-ZINC00153301