MMsINC Database Search


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MMsINC code: MMs00013568

Type: Neutral
Formula: C₁₁H₁₅BrO

SMILES:

BrCCCCOc1ccc(cc1)C

InChI:

InChI=1/C11H15BrO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0189 kcal/mol

Physical Properties
Molecular Weight: 243.144 g/mol	logS: -3.40625	SlogP: 3.54892	Reactive groups: 1

Topological Properties
Globularity: 0.0212177	Sterimol/B1: 2.3782	Sterimol/B2: 2.51227	Sterimol/B3: 3.0718
Sterimol/B4: 4.68354	Sterimol/L: 15.829

Surface and Volume Properties
Accessible surface: 461.593	Positive charged surface: 257.214	Negative charged surface: 204.379	Volume: 215.25
Hydrophobic surface: 360.814	Hydrophilic surface: 100.779

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.