MMsINC Database Search


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MMsINC code: MMs02319111

Type: Ionized
Formula: C₁₄H₁₄BrCl₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1049 kcal/mol

Physical Properties
Molecular Weight: 397.072 g/mol	logS: -5.61653	SlogP: 3.6784	Reactive groups: 0

Topological Properties
Globularity: 0.0632018	Sterimol/B1: 3.19721	Sterimol/B2: 4.61395	Sterimol/B3: 4.67852
Sterimol/B4: 5.32302	Sterimol/L: 16.2416

Surface and Volume Properties
Accessible surface: 541.217	Positive charged surface: 220.409	Negative charged surface: 320.808	Volume: 302.875
Hydrophobic surface: 328.961	Hydrophilic surface: 212.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02319110
NCID-ZINC01686045