MMsINC Database Search


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

MMsINC code: MMs02199152

Type: Neutral
Formula: C₂₁H₁₃BrO

SMILES:

Brc1ccc(cc1)C1=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C21H13BrO/c22-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)21(20)23/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9884 kcal/mol

Physical Properties
Molecular Weight: 361.238 g/mol	logS: -6.96338	SlogP: 5.42179	Reactive groups: 1

Topological Properties
Globularity: 0.12539	Sterimol/B1: 2.44759	Sterimol/B2: 3.34183	Sterimol/B3: 3.92618
Sterimol/B4: 9.00201	Sterimol/L: 15.4555

Surface and Volume Properties
Accessible surface: 558.538	Positive charged surface: 253.191	Negative charged surface: 305.347	Volume: 316.625
Hydrophobic surface: 518.689	Hydrophilic surface: 39.849

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.