MMsINC Database Search


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MMsINC code: MMs00868159

Type: Neutral
Formula: C₂₂H₁₅BrO₄

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OCc3ccccc3)c2)C1=O

InChI:

InChI=1/C22H15BrO4/c23-18-8-4-5-9-19(18)27-21-14-26-20-12-16(10-11-17(20)22(21)24)25-13-15-6-2-1-3-7-15/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.165 kcal/mol

Physical Properties
Molecular Weight: 423.262 g/mol	logS: -7.2092	SlogP: 5.79	Reactive groups: 1

Topological Properties
Globularity: 0.0458004	Sterimol/B1: 2.39809	Sterimol/B2: 3.67747	Sterimol/B3: 4.92555
Sterimol/B4: 6.18229	Sterimol/L: 19.9898

Surface and Volume Properties
Accessible surface: 643.018	Positive charged surface: 301.288	Negative charged surface: 341.73	Volume: 354.125
Hydrophobic surface: 596.427	Hydrophilic surface: 46.591

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.