MMsINC Database Search


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MMsINC code: MMs02438897

Type: Neutral
Formula: C₂₂H₂₂Br₂O₂

SMILES:

BrC1CC(C(=O)c2ccc(cc2)C)C(CC1Br)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H22Br2O2/c1-13-3-7-15(8-4-13)21(25)17-11-19(23)20(24)12-18(17)22(26)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.618 kcal/mol

Physical Properties
Molecular Weight: 478.224 g/mol	logS: -6.98928	SlogP: 6.76204	Reactive groups: 0

Topological Properties
Globularity: 0.0748443	Sterimol/B1: 2.56216	Sterimol/B2: 3.1166	Sterimol/B3: 3.76376
Sterimol/B4: 9.84588	Sterimol/L: 17.1464

Surface and Volume Properties
Accessible surface: 663.086	Positive charged surface: 296.402	Negative charged surface: 366.683	Volume: 387.5
Hydrophobic surface: 474.898	Hydrophilic surface: 188.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.