MMsINC Database Search


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MMsINC code: MMs01113336

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1OCCCCC

InChI:

InChI=1/C18H20BrNO2/c1-2-3-8-13-22-17-12-7-6-11-16(17)20-18(21)14-9-4-5-10-15(14)19/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4189 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -6.05506	SlogP: 5.2704	Reactive groups: 0

Topological Properties
Globularity: 0.0211077	Sterimol/B1: 2.87193	Sterimol/B2: 3.28924	Sterimol/B3: 3.79746
Sterimol/B4: 8.42938	Sterimol/L: 16.9963

Surface and Volume Properties
Accessible surface: 613.784	Positive charged surface: 355.037	Negative charged surface: 258.747	Volume: 321.125
Hydrophobic surface: 567.298	Hydrophilic surface: 46.486

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.