MMsINC Database Search


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MMsINC code: MMs02622916

Type: Neutral
Formula: C₂₆H₂₂Br₂O₄

SMILES:

Brc1ccc(cc1)C(Oc1ccc(OC(=O)c2ccc(Br)cc2)cc1C1CCCCC1)=O

InChI:

InChI=1/C26H22Br2O4/c27-20-10-6-18(7-11-20)25(29)31-22-14-15-24(23(16-22)17-4-2-1-3-5-17)32-26(30)19-8-12-21(28)13-9-19/h6-17H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.247 kcal/mol

Physical Properties
Molecular Weight: 558.266 g/mol	logS: -10.4283	SlogP: 7.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0819861	Sterimol/B1: 2.86437	Sterimol/B2: 3.1067	Sterimol/B3: 4.92964
Sterimol/B4: 8.09816	Sterimol/L: 23.1449

Surface and Volume Properties
Accessible surface: 785.734	Positive charged surface: 367.417	Negative charged surface: 418.317	Volume: 449.25
Hydrophobic surface: 736.153	Hydrophilic surface: 49.581

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.