MMsINC Database Search


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MMsINC code: MMs00636541

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1ccccc1COc1cc2c(oc(C)c2C(OC)=O)cc1

InChI:

InChI=1/C18H15BrO4/c1-11-17(18(20)21-2)14-9-13(7-8-16(14)23-11)22-10-12-5-3-4-6-15(12)19/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4637 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -6.434	SlogP: 5.13572	Reactive groups: 0

Topological Properties
Globularity: 0.0132133	Sterimol/B1: 3.07323	Sterimol/B2: 3.07764	Sterimol/B3: 3.94389
Sterimol/B4: 6.69854	Sterimol/L: 16.4769

Surface and Volume Properties
Accessible surface: 598.797	Positive charged surface: 304.751	Negative charged surface: 288.51	Volume: 314.625
Hydrophobic surface: 547.077	Hydrophilic surface: 51.72

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.