MMsINC Database Search


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

MMsINC code: MMs02350929

Type: Neutral
Formula: C₁₅H₁₂Br₂O₂

SMILES:

BrC(C(Br)c1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12Br2O2/c16-13(10-6-2-1-3-7-10)14(17)11-8-4-5-9-12(11)15(18)19/h1-9,13-14H,(H,18,19)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.005 kcal/mol

Physical Properties
Molecular Weight: 384.067 g/mol	logS: -5.2828	SlogP: 5.148	Reactive groups: 0

Topological Properties
Globularity: 0.0539168	Sterimol/B1: 3.82396	Sterimol/B2: 4.08092	Sterimol/B3: 4.22713
Sterimol/B4: 5.22356	Sterimol/L: 14.2415

Surface and Volume Properties
Accessible surface: 482.212	Positive charged surface: 207.505	Negative charged surface: 274.708	Volume: 280
Hydrophobic surface: 305.508	Hydrophilic surface: 176.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02350930
NCID-ZINC01727338