MMsINC Database Search


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MMsINC code: MMs02293709

Type: Neutral
Formula: C₂₃H₂₆Br₂O₄

SMILES:

Brc1cc(cc(C)c1OC)C(=CCCCC(OC)=O)c1cc(C)c(OC)c(Br)c1

InChI:

InChI=1/C23H26Br2O4/c1-14-10-16(12-19(24)22(14)28-4)18(8-6-7-9-21(26)27-3)17-11-15(2)23(29-5)20(25)13-17/h8,10-13H,6-7,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.916 kcal/mol

Physical Properties
Molecular Weight: 526.265 g/mol	logS: -7.55836	SlogP: 6.43793	Reactive groups: 1

Topological Properties
Globularity: 0.117754	Sterimol/B1: 3.16659	Sterimol/B2: 3.79426	Sterimol/B3: 7.12936
Sterimol/B4: 10.0515	Sterimol/L: 18.9191

Surface and Volume Properties
Accessible surface: 767.116	Positive charged surface: 476.338	Negative charged surface: 290.778	Volume: 437.125
Hydrophobic surface: 705.024	Hydrophilic surface: 62.092

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