MMsINC Database Search


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MMsINC code: MMs02548408

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1ccc(cc1)C(=O)c1cc(C)c(OC)c(c1)C

InChI:

InChI=1/C16H15BrO2/c1-10-8-13(9-11(2)16(10)19-3)15(18)12-4-6-14(17)7-5-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4241 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -4.9194	SlogP: 4.30554	Reactive groups: 0

Topological Properties
Globularity: 0.0612431	Sterimol/B1: 2.09466	Sterimol/B2: 2.20093	Sterimol/B3: 4.36227
Sterimol/B4: 6.79763	Sterimol/L: 15.0931

Surface and Volume Properties
Accessible surface: 513.395	Positive charged surface: 262.138	Negative charged surface: 251.256	Volume: 275.75
Hydrophobic surface: 471.406	Hydrophilic surface: 41.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.