MMsINC Database Search


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MMsINC code: MMs01928668

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1cc(\C=C/2\Oc3c(ccc(OC)c3)C\2=O)c(OC)cc1

InChI:

InChI=1/C17H13BrO4/c1-20-12-4-5-13-15(9-12)22-16(17(13)19)8-10-7-11(18)3-6-14(10)21-2/h3-9H,1-2H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.192 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.73964	SlogP: 4.0825	Reactive groups: 1

Topological Properties
Globularity: 0.00926974	Sterimol/B1: 2.51627	Sterimol/B2: 2.79705	Sterimol/B3: 5.51588
Sterimol/B4: 5.81906	Sterimol/L: 16.4539

Surface and Volume Properties
Accessible surface: 561.535	Positive charged surface: 322.731	Negative charged surface: 238.805	Volume: 293.25
Hydrophobic surface: 502.679	Hydrophilic surface: 58.856

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.