MMsINC Database Search


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MMsINC code: MMs02351562

Type: Neutral
Formula: C₂₂H₂₅Br₃O₂

SMILES:

Brc1cc(Br)cc(Br)c1OC(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C22H25Br3O2/c1-11(2)14-7-16(12(3)4)20(17(8-14)13(5)6)22(26)27-21-18(24)9-15(23)10-19(21)25/h7-13H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.723 kcal/mol

Physical Properties
Molecular Weight: 561.152 g/mol	logS: -11.2832	SlogP: 8.5635	Reactive groups: 0

Topological Properties
Globularity: 0.100473	Sterimol/B1: 2.33497	Sterimol/B2: 5.3684	Sterimol/B3: 5.42153
Sterimol/B4: 6.085	Sterimol/L: 17.8415

Surface and Volume Properties
Accessible surface: 670.582	Positive charged surface: 313.206	Negative charged surface: 357.375	Volume: 430.375
Hydrophobic surface: 543.747	Hydrophilic surface: 126.835

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