MMsINC Database Search


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MMsINC code: MMs00675535

Type: Neutral
Formula: C₁₆H₁₅BrClNO₂

SMILES:

Brc1cc(C)c(OCC(=O)NCc2ccccc2Cl)cc1

InChI:

InChI=1/C16H15BrClNO2/c1-11-8-13(17)6-7-15(11)21-10-16(20)19-9-12-4-2-3-5-14(12)18/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3121 kcal/mol

Physical Properties
Molecular Weight: 368.658 g/mol	logS: -5.36088	SlogP: 4.37252	Reactive groups: 0

Topological Properties
Globularity: 0.0425013	Sterimol/B1: 1.969	Sterimol/B2: 3.76767	Sterimol/B3: 4.44244
Sterimol/B4: 6.80845	Sterimol/L: 18.1286

Surface and Volume Properties
Accessible surface: 580.667	Positive charged surface: 269.141	Negative charged surface: 311.526	Volume: 305.75
Hydrophobic surface: 527.058	Hydrophilic surface: 53.609

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.