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MMsINC code: MMs03005022

Type: Neutral
Formula: C₁₆H₁₅BrO

SMILES:

Brc1ccc(cc1)C(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C16H15BrO/c1-10-8-11(2)15(12(3)9-10)16(18)13-4-6-14(17)7-5-13/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6905 kcal/mol

Physical Properties
Molecular Weight: 303.199 g/mol	logS: -5.96984	SlogP: 4.60536	Reactive groups: 0

Topological Properties
Globularity: 0.177382	Sterimol/B1: 3.66022	Sterimol/B2: 4.52541	Sterimol/B3: 4.94277
Sterimol/B4: 5.15386	Sterimol/L: 14.5737

Surface and Volume Properties
Accessible surface: 499.14	Positive charged surface: 230.702	Negative charged surface: 268.439	Volume: 269.625
Hydrophobic surface: 474.498	Hydrophilic surface: 24.642

Pharmacophoric Properties
Hydrogen bond donors: 0	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.