MMsINC Database Search


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MMsINC code: MMs00020189

Type: Neutral
Formula: C₁₀H₈ClFO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)C

InChI:

InChI=1/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2855 kcal/mol

Physical Properties
Molecular Weight: 198.624 g/mol	logS: -3.23224	SlogP: 3.0813	Reactive groups: 1

Topological Properties
Globularity: 0.0440455	Sterimol/B1: 2.56958	Sterimol/B2: 3.36667	Sterimol/B3: 3.93313
Sterimol/B4: 4.39876	Sterimol/L: 12.4378

Surface and Volume Properties
Accessible surface: 376.628	Positive charged surface: 171.842	Negative charged surface: 204.786	Volume: 178.375
Hydrophobic surface: 337.677	Hydrophilic surface: 38.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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.