MMsINC Database Search


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MMsINC code: MMs00828392

Type: Neutral
Formula: C₁₁H₁₆BrNO₂

SMILES:

Brc1ccccc1OCCNCCOC

InChI:

InChI=1/C11H16BrNO2/c1-14-8-6-13-7-9-15-11-5-3-2-4-10(11)12/h2-5,13H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7539 kcal/mol

Physical Properties
Molecular Weight: 274.158 g/mol	logS: -2.43523	SlogP: 2.0639	Reactive groups: 0

Topological Properties
Globularity: 0.0930206	Sterimol/B1: 2.36602	Sterimol/B2: 2.55961	Sterimol/B3: 5.80418
Sterimol/B4: 5.81358	Sterimol/L: 14.8195

Surface and Volume Properties
Accessible surface: 496.308	Positive charged surface: 335.148	Negative charged surface: 161.16	Volume: 236
Hydrophobic surface: 478.2	Hydrophilic surface: 18.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00828393
CHEMBRIDGE-ZINC05023871