MMsINC Database Search


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MMsINC code: MMs02676439

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O1CC(N(CC1=O)C(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C16H21NO4/c1-16(2,3)21-15(19)17-10-14(18)20-11-13(17)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2423 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.10195	SlogP: 2.39157	Reactive groups: 0

Topological Properties
Globularity: 0.1167	Sterimol/B1: 2.26983	Sterimol/B2: 2.79291	Sterimol/B3: 4.99353
Sterimol/B4: 7.42962	Sterimol/L: 15.1537

Surface and Volume Properties
Accessible surface: 522.115	Positive charged surface: 339.478	Negative charged surface: 182.637	Volume: 285.125
Hydrophobic surface: 387.371	Hydrophilic surface: 134.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.