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MMsINC code: MMs02319110

Type: Neutral
Formula: C₁₄H₁₅BrCl₂O₄

SMILES:

BrC(C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl)(CC)CC

InChI:

InChI=1/C14H15BrCl2O4/c1-3-14(15,4-2)13(20)8-5-6-9(12(17)11(8)16)21-7-10(18)19/h5-6H,3-4,7H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.407 kcal/mol

Physical Properties
Molecular Weight: 398.08 g/mol	logS: -5.35608	SlogP: 5.0131	Reactive groups: 0

Topological Properties
Globularity: 0.0480523	Sterimol/B1: 2.91974	Sterimol/B2: 4.42265	Sterimol/B3: 4.58704
Sterimol/B4: 5.49756	Sterimol/L: 16.5652

Surface and Volume Properties
Accessible surface: 531.029	Positive charged surface: 243.057	Negative charged surface: 287.972	Volume: 300
Hydrophobic surface: 316.987	Hydrophilic surface: 214.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02319111
NCID-ZINC01686045