MMsINC Database Search


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MMsINC code: MMs00562199

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

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

InChI:

InChI=1/C20H17BrO4/c1-11(19(23)13-6-4-3-5-7-13)17-15-10-14(21)8-9-16(15)25-20(24)18(17)12(2)22/h3-11,17-18H,1-2H3/t11-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1305 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -5.56973	SlogP: 4.1759	Reactive groups: 0

Topological Properties
Globularity: 0.154294	Sterimol/B1: 2.70285	Sterimol/B2: 3.74572	Sterimol/B3: 5.42121
Sterimol/B4: 7.94191	Sterimol/L: 14.5406

Surface and Volume Properties
Accessible surface: 575.487	Positive charged surface: 254.462	Negative charged surface: 321.025	Volume: 333
Hydrophobic surface: 469.343	Hydrophilic surface: 106.144

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.