MMsINC Database Search


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MMsINC code: MMs00668505

Type: Neutral
Formula: C₁₆H₁₅BrClNO

SMILES:

Brc1cc(CC)c(NC(=O)Cc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H15BrClNO/c1-2-12-10-13(17)5-8-15(12)19-16(20)9-11-3-6-14(18)7-4-11/h3-8,10H,2,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1901 kcal/mol

Physical Properties
Molecular Weight: 352.659 g/mol	logS: -5.91671	SlogP: 4.84604	Reactive groups: 0

Topological Properties
Globularity: 0.082128	Sterimol/B1: 2.532	Sterimol/B2: 3.08088	Sterimol/B3: 4.44593
Sterimol/B4: 7.90832	Sterimol/L: 16.2923

Surface and Volume Properties
Accessible surface: 557.64	Positive charged surface: 251.427	Negative charged surface: 306.213	Volume: 294.125
Hydrophobic surface: 512.942	Hydrophilic surface: 44.698

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