MMsINC Database Search


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MMsINC code: MMs00010153

Type: Neutral
Formula: C₉H₁₁BrO

SMILES:

BrCCOc1ccc(cc1)C

InChI:

InChI=1/C9H11BrO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3639 kcal/mol

Physical Properties
Molecular Weight: 215.09 g/mol	logS: -3.00271	SlogP: 2.76872	Reactive groups: 1

Topological Properties
Globularity: 0.0353328	Sterimol/B1: 2.52515	Sterimol/B2: 3.28607	Sterimol/B3: 3.62847
Sterimol/B4: 4.31748	Sterimol/L: 12.437

Surface and Volume Properties
Accessible surface: 394.525	Positive charged surface: 206.078	Negative charged surface: 188.447	Volume: 180.5
Hydrophobic surface: 300.625	Hydrophilic surface: 93.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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.