MMsINC Database Search


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MMsINC code: MMs02254942

Type: Ionized
Formula: C₁₀H₉Br₂O₃-

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)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2038 kcal/mol

Physical Properties
Molecular Weight: 336.987 g/mol	logS: -3.85217	SlogP: 2.16	Reactive groups: 1

Topological Properties
Globularity: 0.0659529	Sterimol/B1: 2.80832	Sterimol/B2: 4.30296	Sterimol/B3: 4.72624
Sterimol/B4: 5.35755	Sterimol/L: 13.4785

Surface and Volume Properties
Accessible surface: 445.912	Positive charged surface: 179.879	Negative charged surface: 266.032	Volume: 229
Hydrophobic surface: 215.529	Hydrophilic surface: 230.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02254941
NCID-ZINC01602065