MMsINC Database Search


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MMsINC code: MMs02205421

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C=1C(=O)c2cc(CC)c(OC(=O)C)cc2OC=1C

InChI:

InChI=1/C20H17BrO4/c1-4-13-9-16-18(10-17(13)25-12(3)22)24-11(2)19(20(16)23)14-5-7-15(21)8-6-14/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5775 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -6.68504	SlogP: 4.94307	Reactive groups: 1

Topological Properties
Globularity: 0.0463161	Sterimol/B1: 2.15179	Sterimol/B2: 2.70323	Sterimol/B3: 4.1276
Sterimol/B4: 7.39437	Sterimol/L: 18.645

Surface and Volume Properties
Accessible surface: 617.834	Positive charged surface: 307.124	Negative charged surface: 310.71	Volume: 336.625
Hydrophobic surface: 528.83	Hydrophilic surface: 89.004

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

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.