MMsINC Database Search


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MMsINC code: MMs00732775

Type: Neutral
Formula: C₂₀H₁₅BrO₄

SMILES:

Brc1ccccc1C(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1)=O

InChI:

InChI=1/C20H15BrO4/c21-17-8-4-3-7-16(17)20(23)24-12-9-10-14-13-5-1-2-6-15(13)19(22)25-18(14)11-12/h3-4,7-11H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.02 kcal/mol

Physical Properties
Molecular Weight: 399.24 g/mol	logS: -7.2512	SlogP: 4.9149	Reactive groups: 0

Topological Properties
Globularity: 0.043433	Sterimol/B1: 2.34038	Sterimol/B2: 3.22766	Sterimol/B3: 5.58315
Sterimol/B4: 5.8687	Sterimol/L: 18.4408

Surface and Volume Properties
Accessible surface: 587.564	Positive charged surface: 309.431	Negative charged surface: 278.132	Volume: 327.25
Hydrophobic surface: 512.597	Hydrophilic surface: 74.967

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.