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APOLLO-ZINC02382242

MMsINC code: MMs00051796

Type: Neutral
Formula: C₈H₆ClFO₂

SMILES:

Clc1cccc(CC(O)=O)c1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1913 kcal/mol

MOE's Descriptors

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

Topological Properties
Globularity: 0.103217	Sterimol/B1: 2.50779	Sterimol/B2: 3.05342	Sterimol/B3: 3.22978
Sterimol/B4: 5.97064	Sterimol/L: 10.6523

Surface and Volume Properties
Accessible surface: 346.42	Positive charged surface: 155.975	Negative charged surface: 190.444	Volume: 153.25
Hydrophobic surface: 252.534	Hydrophilic surface: 93.886

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

MMs00051797
APOLLO-ZINC02382242