MMsINC Database Search


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MMsINC code: MMs00013968

Type: Neutral
Formula: C₉H₁₁BrO

SMILES:

Brc1ccc(OCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5534 kcal/mol

Physical Properties
Molecular Weight: 215.09 g/mol	logS: -3.05463	SlogP: 3.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0253935	Sterimol/B1: 2.37533	Sterimol/B2: 2.3762	Sterimol/B3: 3.47757
Sterimol/B4: 4.33867	Sterimol/L: 13.8034

Surface and Volume Properties
Accessible surface: 396.692	Positive charged surface: 203.735	Negative charged surface: 192.956	Volume: 180.375
Hydrophobic surface: 366.682	Hydrophilic surface: 30.01

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.