MMsINC Database Search


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MMsINC code: MMs02995089

Type: Neutral
Formula: C₁₉H₁₅BrO

SMILES:

Brc1cc(-c2ccccc2)c(OC)c(c1)-c1ccccc1

InChI:

InChI=1/C19H15BrO/c1-21-19-17(14-8-4-2-5-9-14)12-16(20)13-18(19)15-10-6-3-7-11-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.551 kcal/mol

Physical Properties
Molecular Weight: 339.232 g/mol	logS: -7.37841	SlogP: 5.7917	Reactive groups: 0

Topological Properties
Globularity: 0.0996771	Sterimol/B1: 2.2783	Sterimol/B2: 2.53189	Sterimol/B3: 4.56823
Sterimol/B4: 8.9534	Sterimol/L: 14.6351

Surface and Volume Properties
Accessible surface: 535.945	Positive charged surface: 265.503	Negative charged surface: 264.39	Volume: 301.125
Hydrophobic surface: 531.666	Hydrophilic surface: 4.279

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.