MMsINC Database Search


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MMsINC code: MMs02857582

Type: Neutral
Formula: C₁₆H₁₅BrO

SMILES:

Brc1ccc(cc1)C(O)(C1CC1)c1ccccc1

InChI:

InChI=1/C16H15BrO/c17-15-10-8-14(9-11-15)16(18,13-6-7-13)12-4-2-1-3-5-12/h1-5,8-11,13,18H,6-7H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7925 kcal/mol

Physical Properties
Molecular Weight: 303.199 g/mol	logS: -4.6429	SlogP: 4.4065	Reactive groups: 0

Topological Properties
Globularity: 0.322171	Sterimol/B1: 2.18863	Sterimol/B2: 3.80335	Sterimol/B3: 3.80722
Sterimol/B4: 7.60456	Sterimol/L: 13.0167

Surface and Volume Properties
Accessible surface: 489.605	Positive charged surface: 234.591	Negative charged surface: 255.014	Volume: 266.625
Hydrophobic surface: 438.544	Hydrophilic surface: 51.061

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

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.