MMsINC Database Search


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MMsINC code: MMs01230849

Type: Neutral
Formula: C₁₄H₁₈BrNO₂

SMILES:

Brc1ccc(OCC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C14H18BrNO2/c15-11-6-8-13(9-7-11)18-10-14(17)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6947 kcal/mol

Physical Properties
Molecular Weight: 312.207 g/mol	logS: -4.16936	SlogP: 3.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0369883	Sterimol/B1: 2.45907	Sterimol/B2: 2.70342	Sterimol/B3: 3.7542
Sterimol/B4: 4.95089	Sterimol/L: 18.0693

Surface and Volume Properties
Accessible surface: 530.697	Positive charged surface: 310.921	Negative charged surface: 219.776	Volume: 268.625
Hydrophobic surface: 478.704	Hydrophilic surface: 51.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.