MMsINC Database Search


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MMsINC code: MMs03158455

Type: Ionized
Formula: C₁₄H₈BrFNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C14H9BrFNO3/c15-8-5-6-12(10(7-8)14(19)20)17-13(18)9-3-1-2-4-11(9)16/h1-7H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.667 kcal/mol

Physical Properties
Molecular Weight: 337.124 g/mol	logS: -4.97009	SlogP: 2.204	Reactive groups: 0

Topological Properties
Globularity: 0.0285252	Sterimol/B1: 2.17862	Sterimol/B2: 3.32755	Sterimol/B3: 3.93407
Sterimol/B4: 5.14059	Sterimol/L: 15.7419

Surface and Volume Properties
Accessible surface: 486.191	Positive charged surface: 180.061	Negative charged surface: 306.131	Volume: 252.75
Hydrophobic surface: 381.388	Hydrophilic surface: 104.803

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:

MMs03158454
PUBCHEM-ZINC04695631