MMsINC Database Search


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MMsINC code: MMs02865243

Type: Neutral
Formula: C₁₅H₁₃BrFNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)c1cc(F)ccc1O)C

InChI:

InChI=1/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4917 kcal/mol

Physical Properties
Molecular Weight: 338.176 g/mol	logS: -4.64954	SlogP: 3.8803	Reactive groups: 0

Topological Properties
Globularity: 0.0764342	Sterimol/B1: 2.1227	Sterimol/B2: 2.24624	Sterimol/B3: 4.84654
Sterimol/B4: 6.63746	Sterimol/L: 15.4935

Surface and Volume Properties
Accessible surface: 524.141	Positive charged surface: 231.939	Negative charged surface: 292.202	Volume: 271.25
Hydrophobic surface: 434.785	Hydrophilic surface: 89.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.