MMsINC Database Search


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MMsINC code: MMs02283717

Type: Neutral
Formula: C₂₆H₂₀Br₂O₂

SMILES:

Brc1ccc(cc1)C(O)(C(O)(c1ccc(Br)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H20Br2O2/c27-23-15-11-21(12-16-23)25(29,19-7-3-1-4-8-19)26(30,20-9-5-2-6-10-20)22-13-17-24(28)18-14-22/h1-18,29-30H/t25-,26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=349.483 kcal/mol

Physical Properties
Molecular Weight: 524.252 g/mol	logS: -8.43784	SlogP: 7.0066	Reactive groups: 0

Topological Properties
Globularity: 0.381499	Sterimol/B1: 3.14104	Sterimol/B2: 3.95922	Sterimol/B3: 6.57925
Sterimol/B4: 9.09779	Sterimol/L: 15.7379

Surface and Volume Properties
Accessible surface: 645.215	Positive charged surface: 269.529	Negative charged surface: 375.686	Volume: 412.375
Hydrophobic surface: 597.071	Hydrophilic surface: 48.144

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

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.