MMsINC Database Search


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MMsINC code: MMs00844663

Type: Neutral
Formula: C₁₁H₁₂BrNO₄

SMILES:

Brc1cc(ccc1OC)C(CC(=O)N)C(O)=O

InChI:

InChI=1/C11H12BrNO4/c1-17-9-3-2-6(4-8(9)12)7(11(15)16)5-10(13)14/h2-4,7H,5H2,1H3,(H2,13,14)(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6978 kcal/mol

Physical Properties
Molecular Weight: 302.124 g/mol	logS: -2.59156	SlogP: 1.5013	Reactive groups: 0

Topological Properties
Globularity: 0.12373	Sterimol/B1: 2.99428	Sterimol/B2: 3.45395	Sterimol/B3: 4.67555
Sterimol/B4: 5.4276	Sterimol/L: 14.2263

Surface and Volume Properties
Accessible surface: 464.918	Positive charged surface: 276.659	Negative charged surface: 188.259	Volume: 230.25
Hydrophobic surface: 288.175	Hydrophilic surface: 176.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00844664
CHEMDIV-ZINC00227105