MMsINC Database Search


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MMsINC code: MMs01755552

Type: Neutral
Formula: C₂₀H₁₉BrO₄

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1cc(ccc1C)C)C(OC)=O

InChI:

InChI=1/C20H19BrO4/c1-11-5-6-12(2)14(7-11)10-24-18-8-15-17(9-16(18)21)25-13(3)19(15)20(22)23-4/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2967 kcal/mol

Physical Properties
Molecular Weight: 403.272 g/mol	logS: -7.38184	SlogP: 5.75256	Reactive groups: 0

Topological Properties
Globularity: 0.0170984	Sterimol/B1: 2.89889	Sterimol/B2: 3.32044	Sterimol/B3: 4.76685
Sterimol/B4: 6.93798	Sterimol/L: 16.7374

Surface and Volume Properties
Accessible surface: 640.312	Positive charged surface: 342.095	Negative charged surface: 292.507	Volume: 350.75
Hydrophobic surface: 590.929	Hydrophilic surface: 49.383

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.