MMsINC Database Search


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MMsINC code: MMs01618236

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1F)C

InChI:

InChI=1/C14H11BrFNO/c1-9-5-6-12(16)13(7-9)17-14(18)10-3-2-4-11(15)8-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6819 kcal/mol

Physical Properties
Molecular Weight: 308.15 g/mol	logS: -5.21416	SlogP: 4.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0204323	Sterimol/B1: 2.34195	Sterimol/B2: 2.66439	Sterimol/B3: 2.95752
Sterimol/B4: 6.41923	Sterimol/L: 14.2381

Surface and Volume Properties
Accessible surface: 485.798	Positive charged surface: 209.119	Negative charged surface: 276.679	Volume: 248.875
Hydrophobic surface: 451.668	Hydrophilic surface: 34.13

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.