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MMsINC code: MMs00883872

Type: Neutral
Formula: C₁₄H₁₈BrNO₄

SMILES:

Brc1cc(OCC(=O)NC(CC(C)C)C(O)=O)ccc1

InChI:

InChI=1/C14H18BrNO4/c1-9(2)6-12(14(18)19)16-13(17)8-20-11-5-3-4-10(15)7-11/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4517 kcal/mol

Physical Properties
Molecular Weight: 344.205 g/mol	logS: -4.25348	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0832504	Sterimol/B1: 2.40525	Sterimol/B2: 4.04323	Sterimol/B3: 4.15654
Sterimol/B4: 7.46612	Sterimol/L: 15.6294

Surface and Volume Properties
Accessible surface: 569.966	Positive charged surface: 294.347	Negative charged surface: 275.619	Volume: 287.625
Hydrophobic surface: 394.868	Hydrophilic surface: 175.098

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

MMs00883873
CHEMDIV-ZINC02679884