MMsINC Database Search


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MMsINC code: MMs03945224

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1cc(cc(C(O)=O)c1NC(=O)C(C)(C)C)C

InChI:

InChI=1/C14H19NO4/c1-8-6-9(12(16)17)11(10(7-8)19-5)15-13(18)14(2,3)4/h6-7H,1-5H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1723 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.69334	SlogP: 2.68642	Reactive groups: 0

Topological Properties
Globularity: 0.0831298	Sterimol/B1: 3.34934	Sterimol/B2: 3.73604	Sterimol/B3: 5.7799
Sterimol/B4: 5.92072	Sterimol/L: 13.2011

Surface and Volume Properties
Accessible surface: 490.681	Positive charged surface: 346.285	Negative charged surface: 144.397	Volume: 258.5
Hydrophobic surface: 339.372	Hydrophilic surface: 151.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03945225
TIMTEC-ZINC00048394