MMsINC Database Search


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MMsINC code: MMs02850474

Type: Neutral
Formula: C₉H₆ClFO

SMILES:

Cl\C=C\C(=O)c1ccc(F)cc1

InChI:

InChI=1/C9H6ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-6H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9364 kcal/mol

Physical Properties
Molecular Weight: 184.597 g/mol	logS: -3.02262	SlogP: 2.8698	Reactive groups: 1

Topological Properties
Globularity: 1.22581e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 2.53174
Sterimol/B4: 5.22243	Sterimol/L: 12.5071

Surface and Volume Properties
Accessible surface: 356.717	Positive charged surface: 119.748	Negative charged surface: 236.969	Volume: 159.5
Hydrophobic surface: 322.786	Hydrophilic surface: 33.931

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.