MMsINC Database Search


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MMsINC code: MMs00516911

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8584 kcal/mol

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

Topological Properties
Globularity: 0.175108	Sterimol/B1: 2.06209	Sterimol/B2: 3.64717	Sterimol/B3: 4.67977
Sterimol/B4: 9.0991	Sterimol/L: 14.7837

Surface and Volume Properties
Accessible surface: 575.312	Positive charged surface: 253.793	Negative charged surface: 321.519	Volume: 334.25
Hydrophobic surface: 467.236	Hydrophilic surface: 108.076

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.