MMsINC Database Search


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MMsINC code: MMs02319442

Type: Neutral
Formula: C₉H₁₁BrO₂

SMILES:

Brc1cc(CCCO)c(O)cc1

InChI:

InChI=1/C9H11BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h3-4,6,11-12H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8648 kcal/mol

Physical Properties
Molecular Weight: 231.089 g/mol	logS: -2.14758	SlogP: 2.07957	Reactive groups: 0

Topological Properties
Globularity: 0.0741889	Sterimol/B1: 2.61328	Sterimol/B2: 3.32958	Sterimol/B3: 3.98704
Sterimol/B4: 4.98119	Sterimol/L: 12.1085

Surface and Volume Properties
Accessible surface: 397.825	Positive charged surface: 209.985	Negative charged surface: 187.84	Volume: 185.625
Hydrophobic surface: 304.361	Hydrophilic surface: 93.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.