MMsINC Database Search


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

MMsINC code: MMs03069084

Type: Ionized
Formula: C₁₅H₁₇BrNO₂-

SMILES:

Brc1cc(cc2c1[nH]c(C)c2CC(=O)[O-])C(CC)C

InChI:

InChI=1/C15H18BrNO2/c1-4-8(2)10-5-12-11(7-14(18)19)9(3)17-15(12)13(16)6-10/h5-6,8,17H,4,7H2,1-3H3,(H,18,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9753 kcal/mol

Physical Properties
Molecular Weight: 323.21 g/mol	logS: -5.38946	SlogP: 3.04469	Reactive groups: 0

Topological Properties
Globularity: 0.0878404	Sterimol/B1: 2.38619	Sterimol/B2: 4.40383	Sterimol/B3: 4.95096
Sterimol/B4: 7.00569	Sterimol/L: 13.7715

Surface and Volume Properties
Accessible surface: 525.394	Positive charged surface: 266.003	Negative charged surface: 254.279	Volume: 280.5
Hydrophobic surface: 387.421	Hydrophilic surface: 137.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs03069083
PUBCHEM-ZINC03748639