MMsINC Database Search


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MMsINC code: MMs00024034

Type: Neutral
Formula: C₈H₈ClFO

SMILES:

Clc1c(CO)c(F)ccc1C

InChI:

InChI=1/C8H8ClFO/c1-5-2-3-7(10)6(4-11)8(5)9/h2-3,11H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3172 kcal/mol

Physical Properties
Molecular Weight: 174.602 g/mol	logS: -2.34564	SlogP: 2.54622	Reactive groups: 0

Topological Properties
Globularity: 0.0572671	Sterimol/B1: 2.49748	Sterimol/B2: 2.74741	Sterimol/B3: 3.42532
Sterimol/B4: 5.64401	Sterimol/L: 9.95372

Surface and Volume Properties
Accessible surface: 336.03	Positive charged surface: 173.756	Negative charged surface: 162.274	Volume: 151.875
Hydrophobic surface: 277.183	Hydrophilic surface: 58.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.