MMsINC Database Search


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MMsINC code: MMs01370734

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)C(C)(C)C

InChI:

InChI=1/C15H19NO4/c1-10(17)16-12-7-5-11(6-8-12)14(19)20-9-13(18)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2711 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.92008	SlogP: 2.417	Reactive groups: 1

Topological Properties
Globularity: 0.0293354	Sterimol/B1: 2.67143	Sterimol/B2: 3.53728	Sterimol/B3: 3.68433
Sterimol/B4: 5.873	Sterimol/L: 17.3938

Surface and Volume Properties
Accessible surface: 539.174	Positive charged surface: 331.887	Negative charged surface: 207.287	Volume: 272.125
Hydrophobic surface: 369.957	Hydrophilic surface: 169.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.