MMsINC Database Search


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MMsINC code: MMs00732689

Type: Neutral
Formula: C₁₁H₁₃BrClNO₃

SMILES:

Brc1cc(Cl)c(OCC(=O)NCCOC)cc1

InChI:

InChI=1/C11H13BrClNO3/c1-16-5-4-14-11(15)7-17-10-3-2-8(12)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3084 kcal/mol

Physical Properties
Molecular Weight: 322.586 g/mol	logS: -3.57515	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.01946	Sterimol/B1: 2.33441	Sterimol/B2: 2.74154	Sterimol/B3: 3.37396
Sterimol/B4: 6.28482	Sterimol/L: 17.2257

Surface and Volume Properties
Accessible surface: 529.066	Positive charged surface: 292.589	Negative charged surface: 236.477	Volume: 252.625
Hydrophobic surface: 467.948	Hydrophilic surface: 61.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.