MMsINC Database Search


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MMsINC code: MMs03070753

Type: Ionized
Formula: C₁₇H₁₂BrFNO₃-

SMILES:

Brc1cc2c([nH]c(-c3cc(F)ccc3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C17H13BrFNO3/c1-23-15-5-3-10(19)7-13(15)17-12(8-16(21)22)11-6-9(18)2-4-14(11)20-17/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1552 kcal/mol

Physical Properties
Molecular Weight: 377.189 g/mol	logS: -5.79703	SlogP: 3.03747	Reactive groups: 0

Topological Properties
Globularity: 0.124228	Sterimol/B1: 1.969	Sterimol/B2: 2.44875	Sterimol/B3: 4.83617
Sterimol/B4: 7.90995	Sterimol/L: 15.3836

Surface and Volume Properties
Accessible surface: 547.765	Positive charged surface: 245.564	Negative charged surface: 297.069	Volume: 300.375
Hydrophobic surface: 448.472	Hydrophilic surface: 99.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03070752
PUBCHEM-ZINC03755211