MMsINC Database Search


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MMsINC code: MMs00675713

Type: Neutral
Formula: C₁₆H₁₅BrClNO₂

SMILES:

Brc1cc(C)c(OCC(=O)NCc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H15BrClNO2/c1-11-8-13(17)4-7-15(11)21-10-16(20)19-9-12-2-5-14(18)6-3-12/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)=58.3441 kcal/mol

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

Topological Properties
Globularity: 0.0412485	Sterimol/B1: 1.969	Sterimol/B2: 3.6165	Sterimol/B3: 3.62135
Sterimol/B4: 6.83722	Sterimol/L: 19.2427

Surface and Volume Properties
Accessible surface: 595.158	Positive charged surface: 273.898	Negative charged surface: 321.259	Volume: 305.625
Hydrophobic surface: 538.065	Hydrophilic surface: 57.093

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.