MMsINC Database Search


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

MMsINC code: MMs02275686

Type: Neutral
Formula: C₁₆H₁₁BrO

SMILES:

BrC=1CC(=O)c2c(-c3c(C=1)cccc3)cccc2

InChI:

InChI=1/C16H11BrO/c17-12-9-11-5-1-2-6-13(11)14-7-3-4-8-15(14)16(18)10-12/h1-9H,10H2/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.588 kcal/mol

Physical Properties
Molecular Weight: 299.167 g/mol	logS: -5.78539	SlogP: 4.7847	Reactive groups: 0

Topological Properties
Globularity: 0.184311	Sterimol/B1: 3.47873	Sterimol/B2: 3.80209	Sterimol/B3: 4.11185
Sterimol/B4: 5.9353	Sterimol/L: 11.4067

Surface and Volume Properties
Accessible surface: 439.39	Positive charged surface: 230.604	Negative charged surface: 208.786	Volume: 246.5
Hydrophobic surface: 401.037	Hydrophilic surface: 38.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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.