MMsINC Database Search


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

MMsINC code: MMs02254939

Type: Neutral
Formula: C₁₀H₁₀Br₂O₃

SMILES:

BrC(C(Br)C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C10H10Br2O3/c1-15-7-4-2-3-6(5-7)8(11)9(12)10(13)14/h2-5,8-9H,1H3,(H,13,14)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2523 kcal/mol

Physical Properties
Molecular Weight: 337.995 g/mol	logS: -3.59172	SlogP: 3.4947	Reactive groups: 1

Topological Properties
Globularity: 0.0621136	Sterimol/B1: 3.01009	Sterimol/B2: 3.35527	Sterimol/B3: 4.29284
Sterimol/B4: 5.43764	Sterimol/L: 13.476

Surface and Volume Properties
Accessible surface: 435.42	Positive charged surface: 210.271	Negative charged surface: 225.149	Volume: 229.125
Hydrophobic surface: 214.409	Hydrophilic surface: 221.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02254940
NCID-ZINC01602064