MMsINC Database Search


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

MMsINC code: MMs00855380

Type: Neutral
Formula: C₁₇H₁₆BrNO

SMILES:

Brc1ccc(cc1)Cn1c2c(cccc2)c(CO)c1C

InChI:

InChI=1/C17H16BrNO/c1-12-16(11-20)15-4-2-3-5-17(15)19(12)10-13-6-8-14(18)9-7-13/h2-9,20H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1772 kcal/mol

Physical Properties
Molecular Weight: 330.225 g/mol	logS: -4.51149	SlogP: 4.78562	Reactive groups: 0

Topological Properties
Globularity: 0.13889	Sterimol/B1: 2.14165	Sterimol/B2: 3.13765	Sterimol/B3: 5.13076
Sterimol/B4: 8.48337	Sterimol/L: 13.9371

Surface and Volume Properties
Accessible surface: 522.808	Positive charged surface: 255.786	Negative charged surface: 261.458	Volume: 288.5
Hydrophobic surface: 448.79	Hydrophilic surface: 74.018

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.