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MMsINC code: MMs02254941

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8287 kcal/mol

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

Topological Properties
Globularity: 0.0609238	Sterimol/B1: 2.53204	Sterimol/B2: 4.06437	Sterimol/B3: 4.55902
Sterimol/B4: 5.2114	Sterimol/L: 13.757

Surface and Volume Properties
Accessible surface: 444.467	Positive charged surface: 198.225	Negative charged surface: 246.242	Volume: 229.25
Hydrophobic surface: 211.023	Hydrophilic surface: 233.444

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

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Ions/Tautomers related molecules

MMs02254942
NCID-ZINC01602065