MMsINC Database Search


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MMsINC code: MMs02371502

Type: Neutral
Formula: C₁₀H₁₃BrO₃

SMILES:

BrCCOc1c(OC)cccc1OC

InChI:

InChI=1/C10H13BrO3/c1-12-8-4-3-5-9(13-2)10(8)14-7-6-11/h3-5H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1208 kcal/mol

Physical Properties
Molecular Weight: 261.115 g/mol	logS: -2.62955	SlogP: 2.4775	Reactive groups: 1

Topological Properties
Globularity: 0.0616553	Sterimol/B1: 2.74394	Sterimol/B2: 2.96379	Sterimol/B3: 3.78373
Sterimol/B4: 7.2428	Sterimol/L: 11.7144

Surface and Volume Properties
Accessible surface: 440.875	Positive charged surface: 300.866	Negative charged surface: 140.009	Volume: 214.5
Hydrophobic surface: 346.811	Hydrophilic surface: 94.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.