MMsINC Database Search


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MMsINC code: MMs02890068

Type: Neutral
Formula: C₉H₁₁BrO₂

SMILES:

Brc1cc(ccc1)C(OC)OC

InChI:

InChI=1/C9H11BrO2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h3-6,9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2279 kcal/mol

Physical Properties
Molecular Weight: 231.089 g/mol	logS: -2.61484	SlogP: 2.836	Reactive groups: 0

Topological Properties
Globularity: 0.0541554	Sterimol/B1: 2.53597	Sterimol/B2: 3.20359	Sterimol/B3: 3.33324
Sterimol/B4: 5.25615	Sterimol/L: 10.8705

Surface and Volume Properties
Accessible surface: 395.941	Positive charged surface: 225.532	Negative charged surface: 170.409	Volume: 188.625
Hydrophobic surface: 384.074	Hydrophilic surface: 11.867

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.