MMsINC Database Search


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MMsINC code: MMs02044477

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C=1C(Oc2c(cc(OC(=O)C(C)C)cc2)C=1C)=O

InChI:

InChI=1/C20H17BrO4/c1-11(2)19(22)24-15-8-9-17-16(10-15)12(3)18(20(23)25-17)13-4-6-14(21)7-5-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.289 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -6.72634	SlogP: 4.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0410443	Sterimol/B1: 2.53473	Sterimol/B2: 3.30919	Sterimol/B3: 4.68754
Sterimol/B4: 6.68493	Sterimol/L: 18.7843

Surface and Volume Properties
Accessible surface: 616.021	Positive charged surface: 304.819	Negative charged surface: 311.202	Volume: 340.5
Hydrophobic surface: 493.736	Hydrophilic surface: 122.285

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.