MMsINC Database Search


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MMsINC code: MMs02331877

Type: Neutral
Formula: C₁₅H₁₃BrO

SMILES:

BrC1CC(Oc2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H13BrO/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15H,10H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4212 kcal/mol

Physical Properties
Molecular Weight: 289.172 g/mol	logS: -4.62086	SlogP: 4.8374	Reactive groups: 0

Topological Properties
Globularity: 0.0792061	Sterimol/B1: 3.11638	Sterimol/B2: 3.21511	Sterimol/B3: 3.50333
Sterimol/B4: 5.83306	Sterimol/L: 14.1067

Surface and Volume Properties
Accessible surface: 461.547	Positive charged surface: 224.914	Negative charged surface: 236.632	Volume: 245.875
Hydrophobic surface: 382.227	Hydrophilic surface: 79.32

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.