MMsINC Database Search


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MMsINC code: MMs02616410

Type: Neutral
Formula: C₁₅H₂₀BrNO₄

SMILES:

Brc1ccc(cc1)CC(NC(OC(C)(C)C)=O)CC(O)=O

InChI:

InChI=1/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8906 kcal/mol

Physical Properties
Molecular Weight: 358.232 g/mol	logS: -3.61908	SlogP: 3.35957	Reactive groups: 0

Topological Properties
Globularity: 0.183996	Sterimol/B1: 2.34164	Sterimol/B2: 4.54275	Sterimol/B3: 4.84757
Sterimol/B4: 9.2448	Sterimol/L: 11.8373

Surface and Volume Properties
Accessible surface: 537.931	Positive charged surface: 305.589	Negative charged surface: 232.342	Volume: 304.875
Hydrophobic surface: 385.366	Hydrophilic surface: 152.565

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02616411
PEPTECH-ZINC02385940