MMsINC Database Search


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MMsINC code: MMs01298829

Type: Neutral
Formula: C₁₅H₁₃BrClNO₂

SMILES:

Brc1ccccc1C(=O)NCCOc1ccccc1Cl

InChI:

InChI=1/C15H13BrClNO2/c16-12-6-2-1-5-11(12)15(19)18-9-10-20-14-8-4-3-7-13(14)17/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2861 kcal/mol

Physical Properties
Molecular Weight: 354.631 g/mol	logS: -5.20041	SlogP: 3.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0522846	Sterimol/B1: 2.43789	Sterimol/B2: 2.50603	Sterimol/B3: 5.18553
Sterimol/B4: 6.48212	Sterimol/L: 15.992

Surface and Volume Properties
Accessible surface: 550.849	Positive charged surface: 255.535	Negative charged surface: 295.314	Volume: 283.25
Hydrophobic surface: 525.448	Hydrophilic surface: 25.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.