MMsINC Database Search


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MMsINC code: MMs00008113

Type: Neutral
Formula: C₈H₆ClFO₂

SMILES:

Clc1cc(cc(F)c1)CC(O)=O

InChI:

InChI=1/C8H6ClFO2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8626 kcal/mol

Physical Properties
Molecular Weight: 188.585 g/mol	logS: -2.44502	SlogP: 2.10617	Reactive groups: 0

Topological Properties
Globularity: 0.106013	Sterimol/B1: 2.64082	Sterimol/B2: 2.70457	Sterimol/B3: 3.52334
Sterimol/B4: 5.89986	Sterimol/L: 10.6512

Surface and Volume Properties
Accessible surface: 347.491	Positive charged surface: 153.438	Negative charged surface: 194.053	Volume: 153.25
Hydrophobic surface: 253.719	Hydrophilic surface: 93.772

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

MMs00008114
ACROSORGANICS-ZINC00732126