MMsINC Database Search


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MMsINC code: MMs01484334

Type: Neutral
Formula: C₁₆H₁₃BrFNO₄

SMILES:

Brc1cc(C(OCC(=O)NCc2ccc(F)cc2)=O)c(O)cc1

InChI:

InChI=1/C16H13BrFNO4/c17-11-3-6-14(20)13(7-11)16(22)23-9-15(21)19-8-10-1-4-12(18)5-2-10/h1-7,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8666 kcal/mol

Physical Properties
Molecular Weight: 382.185 g/mol	logS: -4.7305	SlogP: 3.0334	Reactive groups: 0

Topological Properties
Globularity: 0.033052	Sterimol/B1: 2.46804	Sterimol/B2: 4.61093	Sterimol/B3: 4.8203
Sterimol/B4: 5.28342	Sterimol/L: 18.7893

Surface and Volume Properties
Accessible surface: 594.408	Positive charged surface: 292.391	Negative charged surface: 302.017	Volume: 301.25
Hydrophobic surface: 461.703	Hydrophilic surface: 132.705

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.