MMsINC Database Search


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MMsINC code: MMs02771604

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1cc(C(OC)=O)c(OC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C17H13BrO4/c1-21-17(20)14-11-13(18)8-9-15(14)22-16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5495 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.47688	SlogP: 3.8545	Reactive groups: 0

Topological Properties
Globularity: 0.0626095	Sterimol/B1: 2.26052	Sterimol/B2: 3.74895	Sterimol/B3: 3.90689
Sterimol/B4: 8.71432	Sterimol/L: 17.7686

Surface and Volume Properties
Accessible surface: 575.768	Positive charged surface: 288.735	Negative charged surface: 287.033	Volume: 297.375
Hydrophobic surface: 517.424	Hydrophilic surface: 58.344

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.