MMsINC Database Search


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MMsINC code: MMs02675338

Type: Neutral
Formula: C₁₄H₁₃BrO₂

SMILES:

Brc1cc(OC)c(OCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7962 kcal/mol

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

Topological Properties
Globularity: 0.0802551	Sterimol/B1: 2.50317	Sterimol/B2: 3.61558	Sterimol/B3: 3.61927
Sterimol/B4: 7.47908	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 499.63	Positive charged surface: 266.656	Negative charged surface: 232.973	Volume: 247
Hydrophobic surface: 483.143	Hydrophilic surface: 16.487

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.