MMsINC Database Search


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MMsINC code: MMs02287141

Type: Neutral
Formula: C₂₇H₂₃BrO

SMILES:

Brc1ccc(cc1)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H23BrO/c28-25-18-16-22(17-19-25)26(21-10-4-1-5-11-21)20-27(29,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26,29H,20H2/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.034 kcal/mol

Physical Properties
Molecular Weight: 443.384 g/mol	logS: -7.68779	SlogP: 7.2187	Reactive groups: 0

Topological Properties
Globularity: 0.493413	Sterimol/B1: 2.69991	Sterimol/B2: 3.05126	Sterimol/B3: 8.6136
Sterimol/B4: 8.95237	Sterimol/L: 15.2427

Surface and Volume Properties
Accessible surface: 664.882	Positive charged surface: 325.286	Negative charged surface: 339.596	Volume: 409.875
Hydrophobic surface: 654.747	Hydrophilic surface: 10.135

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.