MMsINC Database Search


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MMsINC code: MMs00045011

Type: Neutral
Formula: C₁₄H₁₈BrNO₂

SMILES:

BrCC1CCN(CC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.418 kcal/mol

Physical Properties
Molecular Weight: 312.207 g/mol	logS: -3.22408	SlogP: 3.6965	Reactive groups: 1

Topological Properties
Globularity: 0.080526	Sterimol/B1: 3.35934	Sterimol/B2: 3.79397	Sterimol/B3: 4.00044
Sterimol/B4: 5.51393	Sterimol/L: 15.0755

Surface and Volume Properties
Accessible surface: 527.115	Positive charged surface: 315.037	Negative charged surface: 212.078	Volume: 269.75
Hydrophobic surface: 400.083	Hydrophilic surface: 127.032

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.