MMsINC Database Search


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MMsINC code: MMs00808019

Type: Neutral
Formula: C₂₁H₁₉BrO₄

SMILES:

Brc1cc2c(OC(=O)C(C(=O)C)C2C(C(=O)c2ccccc2)CC)cc1

InChI:

InChI=1/C21H19BrO4/c1-3-15(20(24)13-7-5-4-6-8-13)19-16-11-14(22)9-10-17(16)26-21(25)18(19)12(2)23/h4-11,15,18-19H,3H2,1-2H3/t15-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.005 kcal/mol

Physical Properties
Molecular Weight: 415.283 g/mol	logS: -6.08495	SlogP: 4.566	Reactive groups: 0

Topological Properties
Globularity: 0.40558	Sterimol/B1: 2.08041	Sterimol/B2: 4.03139	Sterimol/B3: 7.76916
Sterimol/B4: 8.08924	Sterimol/L: 14.5098

Surface and Volume Properties
Accessible surface: 588.652	Positive charged surface: 280.354	Negative charged surface: 308.298	Volume: 347.75
Hydrophobic surface: 500.366	Hydrophilic surface: 88.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

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Ions/Tautomers related molecules: no related molecules available.