MMsINC Database Search


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

MMsINC code: MMs02178607

Type: Neutral
Formula: C₁₅H₉BrO₂

SMILES:

Brc1c2c(ccc1C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C15H9BrO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4676 kcal/mol

Physical Properties
Molecular Weight: 301.139 g/mol	logS: -5.13586	SlogP: 3.53292	Reactive groups: 0

Topological Properties
Globularity: 0.00571115	Sterimol/B1: 2.16415	Sterimol/B2: 2.51314	Sterimol/B3: 4.30202
Sterimol/B4: 5.20278	Sterimol/L: 13.5132

Surface and Volume Properties
Accessible surface: 442.109	Positive charged surface: 204.257	Negative charged surface: 237.852	Volume: 238.25
Hydrophobic surface: 383.355	Hydrophilic surface: 58.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.