MMsINC Database Search


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MMsINC code: MMs01524868

Type: Neutral
Formula: C₁₅H₁₃BrFNO

SMILES:

Brc1ccccc1C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C15H13BrFNO/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16/h2-10H,1H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5536 kcal/mol

Physical Properties
Molecular Weight: 322.177 g/mol	logS: -5.01149	SlogP: 4.1747	Reactive groups: 0

Topological Properties
Globularity: 0.0723885	Sterimol/B1: 2.28648	Sterimol/B2: 2.95473	Sterimol/B3: 4.70518
Sterimol/B4: 6.27348	Sterimol/L: 14.3105

Surface and Volume Properties
Accessible surface: 505.381	Positive charged surface: 225.079	Negative charged surface: 280.302	Volume: 264
Hydrophobic surface: 466.366	Hydrophilic surface: 39.015

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

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: no related molecules available.