MMsINC Database Search


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MMsINC code: MMs02154994

Type: Neutral
Formula: C₉H₁₁BrO

SMILES:

Brc1c(cc(cc1C)CO)C

InChI:

InChI=1/C9H11BrO/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4,11H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9481 kcal/mol

Physical Properties
Molecular Weight: 215.09 g/mol	logS: -2.56723	SlogP: 2.82464	Reactive groups: 0

Topological Properties
Globularity: 0.0677737	Sterimol/B1: 2.24428	Sterimol/B2: 2.4959	Sterimol/B3: 2.76495
Sterimol/B4: 7.25077	Sterimol/L: 11.1601

Surface and Volume Properties
Accessible surface: 372.797	Positive charged surface: 201.878	Negative charged surface: 170.919	Volume: 175.625
Hydrophobic surface: 309.299	Hydrophilic surface: 63.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.