MMsINC Database Search


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MMsINC code: MMs01859291

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OCC(C)=C)c2)C1=O

InChI:

InChI=1/C19H15BrO4/c1-12(2)10-22-13-7-8-14-17(9-13)23-11-18(19(14)21)24-16-6-4-3-5-15(16)20/h3-9,11H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8579 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -5.95448	SlogP: 4.8995	Reactive groups: 1

Topological Properties
Globularity: 0.0326255	Sterimol/B1: 3.73371	Sterimol/B2: 4.06608	Sterimol/B3: 4.76956
Sterimol/B4: 4.85757	Sterimol/L: 18.8584

Surface and Volume Properties
Accessible surface: 598.785	Positive charged surface: 287.856	Negative charged surface: 310.929	Volume: 323
Hydrophobic surface: 514.862	Hydrophilic surface: 83.923

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.