MMsINC Database Search


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MMsINC code: MMs01676902

Type: Neutral
Formula: C₁₆H₁₂BrFO₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1ccc(OC)cc1F

InChI:

InChI=1/C16H12BrFO2/c1-20-13-7-8-14(15(18)10-13)16(19)9-4-11-2-5-12(17)6-3-11/h2-10H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5236 kcal/mol

Physical Properties
Molecular Weight: 335.172 g/mol	logS: -5.39926	SlogP: 4.4929	Reactive groups: 1

Topological Properties
Globularity: 0.00269404	Sterimol/B1: 2.37419	Sterimol/B2: 2.37493	Sterimol/B3: 3.63971
Sterimol/B4: 4.86434	Sterimol/L: 18.3023

Surface and Volume Properties
Accessible surface: 536.24	Positive charged surface: 245.904	Negative charged surface: 290.336	Volume: 275.75
Hydrophobic surface: 493.095	Hydrophilic surface: 43.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.