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APOLLO-ZINC02382089

MMsINC code: MMs00051739

Type: Ionized
Formula: C₈H₅ClFO₂-

SMILES:

Clc1cc(CC(=O)[O-])c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4735 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 187.577 g/mol	logS: -2.70547	SlogP: 0.77147	Reactive groups: 0

Topological Properties
Globularity: 0.0937967	Sterimol/B1: 3.06634	Sterimol/B2: 3.19368	Sterimol/B3: 4.00396
Sterimol/B4: 4.74004	Sterimol/L: 9.67684

Surface and Volume Properties
Accessible surface: 342.145	Positive charged surface: 119.797	Negative charged surface: 222.348	Volume: 150.5
Hydrophobic surface: 255.148	Hydrophilic surface: 86.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00051738
APOLLO-ZINC02382089