MMsINC Database Search


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MMsINC code: MMs00910212

Type: Ionized
Formula: C₁₄H₁₇BrNO₄-

SMILES:

Brc1ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])cc1

InChI:

InChI=1/C14H18BrNO4/c1-9(2)7-12(14(18)19)16-13(17)8-20-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6733 kcal/mol

Physical Properties
Molecular Weight: 343.197 g/mol	logS: -4.51393	SlogP: 1.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0717795	Sterimol/B1: 2.34729	Sterimol/B2: 2.57919	Sterimol/B3: 4.92368
Sterimol/B4: 6.98918	Sterimol/L: 16.6528

Surface and Volume Properties
Accessible surface: 565.625	Positive charged surface: 282.18	Negative charged surface: 283.445	Volume: 287.875
Hydrophobic surface: 403.359	Hydrophilic surface: 162.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00910211
CHEMDIV-ZINC03188175