MMsINC Database Search


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MMsINC code: MMs00627224

Type: Neutral
Formula: C₁₄H₁₃BrO₂

SMILES:

Brc1ccc(cc1)COc1ccccc1OC

InChI:

InChI=1/C14H13BrO2/c1-16-13-4-2-3-5-14(13)17-10-11-6-8-12(15)9-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3115 kcal/mol

Physical Properties
Molecular Weight: 293.16 g/mol	logS: -4.34393	SlogP: 4.3031	Reactive groups: 0

Topological Properties
Globularity: 0.0800888	Sterimol/B1: 2.5023	Sterimol/B2: 3.61582	Sterimol/B3: 3.62066
Sterimol/B4: 7.478	Sterimol/L: 15.2648

Surface and Volume Properties
Accessible surface: 499.165	Positive charged surface: 264.696	Negative charged surface: 234.468	Volume: 247.875
Hydrophobic surface: 483.176	Hydrophilic surface: 15.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.