MMsINC Database Search


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MMsINC code: MMs00141849

Type: Neutral
Formula: C₁₈H₁₄Br₂O₅

SMILES:

Brc1cc(cc(Br)c1OC)-c1oc2c(cc(O)cc2)c1C(OCC)=O

InChI:

InChI=1/C18H14Br2O5/c1-3-24-18(22)15-11-8-10(21)4-5-14(11)25-16(15)9-6-12(19)17(23-2)13(20)7-9/h4-8,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8982 kcal/mol

Physical Properties
Molecular Weight: 470.113 g/mol	logS: -7.80354	SlogP: 5.5157	Reactive groups: 0

Topological Properties
Globularity: 0.0439382	Sterimol/B1: 2.08541	Sterimol/B2: 2.48333	Sterimol/B3: 4.68716
Sterimol/B4: 10.4531	Sterimol/L: 16.4677

Surface and Volume Properties
Accessible surface: 608.766	Positive charged surface: 298.96	Negative charged surface: 304.837	Volume: 346.25
Hydrophobic surface: 490.821	Hydrophilic surface: 117.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.