MMsINC Database Search


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MMsINC code: MMs02890990

Type: Neutral
Formula: C₉H₁₁BrO₃

SMILES:

Brc1ccc(OCCO)cc1OC

InChI:

InChI=1/C9H11BrO3/c1-12-9-6-7(13-5-4-11)2-3-8(9)10/h2-3,6,11H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7834 kcal/mol

Physical Properties
Molecular Weight: 247.088 g/mol	logS: -2.37349	SlogP: 1.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0337082	Sterimol/B1: 1.969	Sterimol/B2: 2.54801	Sterimol/B3: 2.76868
Sterimol/B4: 6.76157	Sterimol/L: 12.1933

Surface and Volume Properties
Accessible surface: 422.983	Positive charged surface: 265.988	Negative charged surface: 156.995	Volume: 195.875
Hydrophobic surface: 363.26	Hydrophilic surface: 59.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.