MMsINC Database Search


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MMsINC code: MMs00822012

Type: Neutral
Formula: C₁₁H₁₅BrO₃

SMILES:

BrCCOCCOc1cc(OC)ccc1

InChI:

InChI=1/C11H15BrO3/c1-13-10-3-2-4-11(9-10)15-8-7-14-6-5-12/h2-4,9H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3218 kcal/mol

Physical Properties
Molecular Weight: 275.142 g/mol	logS: -2.72181	SlogP: 2.4855	Reactive groups: 1

Topological Properties
Globularity: 0.0480601	Sterimol/B1: 2.47852	Sterimol/B2: 3.16997	Sterimol/B3: 4.78263
Sterimol/B4: 5.43305	Sterimol/L: 14.8492

Surface and Volume Properties
Accessible surface: 497.532	Positive charged surface: 325.828	Negative charged surface: 171.704	Volume: 231.625
Hydrophobic surface: 389.724	Hydrophilic surface: 107.808

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.