MMsINC Database Search


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MMsINC code: MMs01752429

Type: Neutral
Formula: C₁₄H₁₈BrNO

SMILES:

BrCC(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C14H18BrNO/c15-10-13(17)16-11-14(8-4-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1694 kcal/mol

Physical Properties
Molecular Weight: 296.208 g/mol	logS: -4.01795	SlogP: 3.0095	Reactive groups: 1

Topological Properties
Globularity: 0.190361	Sterimol/B1: 2.54326	Sterimol/B2: 3.14839	Sterimol/B3: 3.62317
Sterimol/B4: 8.43416	Sterimol/L: 12.892

Surface and Volume Properties
Accessible surface: 484.227	Positive charged surface: 265.863	Negative charged surface: 218.365	Volume: 260.625
Hydrophobic surface: 356.941	Hydrophilic surface: 127.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.