MMsINC Database Search


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MMsINC code: MMs01512205

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(F)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6975 kcal/mol

Physical Properties
Molecular Weight: 308.15 g/mol	logS: -4.90071	SlogP: 4.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0152966	Sterimol/B1: 2.35912	Sterimol/B2: 2.86534	Sterimol/B3: 3.6586
Sterimol/B4: 5.19144	Sterimol/L: 15.1752

Surface and Volume Properties
Accessible surface: 494.697	Positive charged surface: 214.242	Negative charged surface: 280.455	Volume: 248
Hydrophobic surface: 456.353	Hydrophilic surface: 38.344

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.