MMsINC Database Search


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

MMsINC code: MMs00764925

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1cc2c(nc(-c3ccc(cc3)C)c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C18H14BrNO2/c1-10-3-5-12(6-4-10)17-11(2)16(18(21)22)14-9-13(19)7-8-15(14)20-17/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2507 kcal/mol

Physical Properties
Molecular Weight: 355.211 g/mol	logS: -6.32323	SlogP: 3.64464	Reactive groups: 0

Topological Properties
Globularity: 0.0542085	Sterimol/B1: 3.26709	Sterimol/B2: 3.40665	Sterimol/B3: 4.2459
Sterimol/B4: 5.8572	Sterimol/L: 16.5977

Surface and Volume Properties
Accessible surface: 550.427	Positive charged surface: 231.57	Negative charged surface: 311.851	Volume: 300.625
Hydrophobic surface: 462.389	Hydrophilic surface: 88.038

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

search links for this molecule:

Parent related molecule:

MMs00764924
CHEMBRIDGE-ZINC04179868