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ACROSORGANICS-ZINC00156274

MMsINC code: MMs00005390

Type: Neutral
Formula: C₇H₄ClFO₂

SMILES:

Clc1cccc(F)c1C(O)=O

InChI:

InChI=1/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2278 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.558 g/mol	logS: -2.38355	SlogP: 2.1773	Reactive groups: 0

Topological Properties
Globularity: 0.0523664	Sterimol/B1: 2.5658	Sterimol/B2: 3.16656	Sterimol/B3: 3.93344
Sterimol/B4: 4.70047	Sterimol/L: 9.82282

Surface and Volume Properties
Accessible surface: 317.814	Positive charged surface: 119.322	Negative charged surface: 198.492	Volume: 135
Hydrophobic surface: 229.37	Hydrophilic surface: 88.444

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

MMs00005391
ACROSORGANICS-ZINC00156274