MMsINC Database Search


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MMsINC code: MMs02558128

Type: Neutral
Formula: C₂₃H₁₅BrO₅

SMILES:

Brc1cc(ccc1)C(Oc1cc2c(OC(=CC2=O)c2ccc(OC)cc2)cc1)=O

InChI:

InChI=1/C23H15BrO5/c1-27-17-7-5-14(6-8-17)22-13-20(25)19-12-18(9-10-21(19)29-22)28-23(26)15-3-2-4-16(24)11-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.848 kcal/mol

Physical Properties
Molecular Weight: 451.272 g/mol	logS: -7.80332	SlogP: 5.2931	Reactive groups: 1

Topological Properties
Globularity: 0.0211756	Sterimol/B1: 3.47107	Sterimol/B2: 3.63208	Sterimol/B3: 4.69041
Sterimol/B4: 5.14795	Sterimol/L: 22.5265

Surface and Volume Properties
Accessible surface: 689.041	Positive charged surface: 341.561	Negative charged surface: 347.48	Volume: 374.125
Hydrophobic surface: 603.79	Hydrophilic surface: 85.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.