MMsINC Database Search


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MMsINC code: MMs01401373

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)NCC(OCC(=O)Nc1cc(F)ccc1)=O

InChI:

InChI=1/C17H14BrFN2O4/c18-12-6-4-11(5-7-12)17(24)20-9-16(23)25-10-15(22)21-14-3-1-2-13(19)8-14/h1-8H,9-10H2,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7654 kcal/mol

Physical Properties
Molecular Weight: 409.211 g/mol	logS: -5.32098	SlogP: 2.4999	Reactive groups: 1

Topological Properties
Globularity: 0.00791069	Sterimol/B1: 2.1134	Sterimol/B2: 2.63223	Sterimol/B3: 3.30432
Sterimol/B4: 5.42007	Sterimol/L: 22.2319

Surface and Volume Properties
Accessible surface: 638.53	Positive charged surface: 303.709	Negative charged surface: 334.82	Volume: 323
Hydrophobic surface: 499.901	Hydrophilic surface: 138.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.