MMsINC Database Search


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MMsINC code: MMs02997098

Type: Neutral
Formula: C₂₅H₁₈Br₂O₃

SMILES:

BrC1(C(C(Br)C(=O)c2ccc(cc2)C)c2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H18Br2O3/c1-15-11-13-17(14-12-15)22(28)21(26)20(16-7-3-2-4-8-16)25(27)23(29)18-9-5-6-10-19(18)24(25)30/h2-14,20-21H,1H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=253.083 kcal/mol

Physical Properties
Molecular Weight: 526.224 g/mol	logS: -8.6077	SlogP: 6.77772	Reactive groups: 0

Topological Properties
Globularity: 0.180256	Sterimol/B1: 3.56791	Sterimol/B2: 4.60949	Sterimol/B3: 6.00551
Sterimol/B4: 9.3962	Sterimol/L: 13.7711

Surface and Volume Properties
Accessible surface: 650.001	Positive charged surface: 294.015	Negative charged surface: 355.986	Volume: 404.625
Hydrophobic surface: 498.017	Hydrophilic surface: 151.984

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