MMsINC Database Search


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MMsINC code: MMs02219698

Type: Neutral
Formula: C₁₆H₁₅BrO

SMILES:

Brc1ccc(cc1)C1CC1c1ccc(OC)cc1

InChI:

InChI=1/C16H15BrO/c1-18-14-8-4-12(5-9-14)16-10-15(16)11-2-6-13(17)7-3-11/h2-9,15-16H,10H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7794 kcal/mol

Physical Properties
Molecular Weight: 303.199 g/mol	logS: -5.43013	SlogP: 4.7288	Reactive groups: 0

Topological Properties
Globularity: 0.0696649	Sterimol/B1: 2.58891	Sterimol/B2: 3.54749	Sterimol/B3: 4.08911
Sterimol/B4: 4.13065	Sterimol/L: 17.6574

Surface and Volume Properties
Accessible surface: 515.593	Positive charged surface: 262.137	Negative charged surface: 253.456	Volume: 267.75
Hydrophobic surface: 485.85	Hydrophilic surface: 29.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.