MMsINC Database Search


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MMsINC code: MMs03067413

Type: Ionized
Formula: C₁₆H₁₀BrFNO₂-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cccc2F)c1CC(=O)[O-]

InChI:

InChI=1/C16H11BrFNO2/c17-10-4-1-3-9(7-10)15-12(8-14(20)21)11-5-2-6-13(18)16(11)19-15/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4584 kcal/mol

Physical Properties
Molecular Weight: 347.163 g/mol	logS: -5.74665	SlogP: 3.02887	Reactive groups: 0

Topological Properties
Globularity: 0.0658178	Sterimol/B1: 2.52116	Sterimol/B2: 3.19809	Sterimol/B3: 4.56677
Sterimol/B4: 7.0398	Sterimol/L: 13.9371

Surface and Volume Properties
Accessible surface: 506.696	Positive charged surface: 195.737	Negative charged surface: 306.401	Volume: 273.25
Hydrophobic surface: 415.462	Hydrophilic surface: 91.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs03067412
PUBCHEM-ZINC03742501