MMsINC Database Search


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MMsINC code: MMs00808020

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.116 kcal/mol

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

Topological Properties
Globularity: 0.157004	Sterimol/B1: 3.03983	Sterimol/B2: 3.2723	Sterimol/B3: 4.86848
Sterimol/B4: 8.65421	Sterimol/L: 14.4105

Surface and Volume Properties
Accessible surface: 595.441	Positive charged surface: 274.149	Negative charged surface: 321.292	Volume: 349.375
Hydrophobic surface: 487.723	Hydrophilic surface: 107.718

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.