MMsINC Database Search


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MMsINC code: MMs00605789

Type: Neutral
Formula: C₁₄H₁₁BrFNO₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C14H11BrFNO2/c1-19-13-6-5-9(7-12(13)15)14(18)17-11-4-2-3-10(16)8-11/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2476 kcal/mol

Physical Properties
Molecular Weight: 324.149 g/mol	logS: -4.79062	SlogP: 3.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0153754	Sterimol/B1: 2.50602	Sterimol/B2: 3.0493	Sterimol/B3: 3.65537
Sterimol/B4: 5.70035	Sterimol/L: 16.4015

Surface and Volume Properties
Accessible surface: 503.643	Positive charged surface: 246.233	Negative charged surface: 257.41	Volume: 256.625
Hydrophobic surface: 463.712	Hydrophilic surface: 39.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.