MMsINC Database Search


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MMsINC code: MMs00190548

Type: Neutral
Formula: C₁₇H₁₁BrFNO₃

SMILES:

Brc1ccc(cc1)C(=O)C1C(NC(=O)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C17H11BrFNO3/c18-11-5-1-10(2-6-11)15(21)13-14(20-17(23)16(13)22)9-3-7-12(19)8-4-9/h1-8,13-14H,(H,20,23)/t13-,14+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2377 kcal/mol

Physical Properties
Molecular Weight: 376.181 g/mol	logS: -5.2523	SlogP: 2.9228	Reactive groups: 0

Topological Properties
Globularity: 0.162293	Sterimol/B1: 2.54739	Sterimol/B2: 3.37728	Sterimol/B3: 5.11608
Sterimol/B4: 7.06933	Sterimol/L: 14.7969

Surface and Volume Properties
Accessible surface: 536.609	Positive charged surface: 203.019	Negative charged surface: 333.591	Volume: 290.5
Hydrophobic surface: 402.471	Hydrophilic surface: 134.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00190551
ASINEX-ZINC00846961