MMsINC Database Search


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MMsINC code: MMs01622555

Type: Neutral
Formula: C₁₆H₁₅BrFNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)COc1ccccc1F)C

InChI:

InChI=1/C16H15BrFNO2/c1-11(12-6-8-13(17)9-7-12)19-16(20)10-21-15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7241 kcal/mol

Physical Properties
Molecular Weight: 352.203 g/mol	logS: -5.08831	SlogP: 3.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0459224	Sterimol/B1: 2.14544	Sterimol/B2: 2.31555	Sterimol/B3: 4.83848
Sterimol/B4: 6.67802	Sterimol/L: 17.9371

Surface and Volume Properties
Accessible surface: 571.347	Positive charged surface: 266.802	Negative charged surface: 304.546	Volume: 291.75
Hydrophobic surface: 504.988	Hydrophilic surface: 66.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.