MMsINC Database Search


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MMsINC code: MMs00190556

Type: Neutral
Formula: C₁₇H₁₁BrFNO₃

SMILES:

Brc1ccc(cc1)C(=O)C1C(NC(=O)C1=O)c1ccccc1F

InChI:

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


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9334 kcal/mol

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

Topological Properties
Globularity: 0.146083	Sterimol/B1: 3.06238	Sterimol/B2: 3.91607	Sterimol/B3: 4.61869
Sterimol/B4: 6.77381	Sterimol/L: 14.8237

Surface and Volume Properties
Accessible surface: 538.948	Positive charged surface: 205.552	Negative charged surface: 333.396	Volume: 291.625
Hydrophobic surface: 403.169	Hydrophilic surface: 135.779

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

MMs00190557
ASINEX-ZINC00846963