MMsINC Database Search


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MMsINC code: MMs00051425

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)CC

InChI:

InChI=1/C16H23NO4/c1-5-20-14(18)13(11-12-9-7-6-8-10-12)17-15(19)21-16(2,3)4/h6-10,13H,5,11H2,1-4H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8951 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.38631	SlogP: 2.68547	Reactive groups: 0

Topological Properties
Globularity: 0.119075	Sterimol/B1: 2.43578	Sterimol/B2: 3.13994	Sterimol/B3: 4.0137
Sterimol/B4: 10.0235	Sterimol/L: 14.3105

Surface and Volume Properties
Accessible surface: 583.183	Positive charged surface: 380.689	Negative charged surface: 202.494	Volume: 299.375
Hydrophobic surface: 452.706	Hydrophilic surface: 130.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.