MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00592801

Type: Neutral
Formula: C₁₄H₁₆BrNO

SMILES:

Brc1cc2c3c(n(c2cc1)CC)C(O)CCC3

InChI:

InChI=1/C14H16BrNO/c1-2-16-12-7-6-9(15)8-11(12)10-4-3-5-13(17)14(10)16/h6-8,13,17H,2-5H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5755 kcal/mol

Physical Properties
Molecular Weight: 294.192 g/mol	logS: -3.49774	SlogP: 4.15527	Reactive groups: 0

Topological Properties
Globularity: 0.0818913	Sterimol/B1: 2.14129	Sterimol/B2: 2.55431	Sterimol/B3: 3.60219
Sterimol/B4: 8.18161	Sterimol/L: 12.6202

Surface and Volume Properties
Accessible surface: 467.178	Positive charged surface: 273.817	Negative charged surface: 188.398	Volume: 250.875
Hydrophobic surface: 409.839	Hydrophilic surface: 57.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.