MMsINC Database Search


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MMsINC code: MMs00644614

Type: Neutral
Formula: C₁₆H₁₅BrClNO₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1cc(Cl)ccc1C

InChI:

InChI=1/C16H15BrClNO2/c1-3-21-15-7-5-11(8-13(15)17)16(20)19-14-9-12(18)6-4-10(14)2/h4-9H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9034 kcal/mol

Physical Properties
Molecular Weight: 368.658 g/mol	logS: -5.71761	SlogP: 5.06192	Reactive groups: 0

Topological Properties
Globularity: 0.0139295	Sterimol/B1: 2.68147	Sterimol/B2: 3.02701	Sterimol/B3: 5.00602
Sterimol/B4: 5.69946	Sterimol/L: 17.4909

Surface and Volume Properties
Accessible surface: 572.35	Positive charged surface: 263.047	Negative charged surface: 309.303	Volume: 302.125
Hydrophobic surface: 517.635	Hydrophilic surface: 54.715

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.