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MMsINC code: MMs00121031

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(CC(C)C)c1ccccc1C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C14H19NO5/c1-9(2)8-20-12-6-4-3-5-10(12)13(17)15-11(7-16)14(18)19/h3-6,9,11,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3906 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.10544	SlogP: 0.8967	Reactive groups: 0

Topological Properties
Globularity: 0.0720405	Sterimol/B1: 2.5286	Sterimol/B2: 3.38599	Sterimol/B3: 4.47101
Sterimol/B4: 7.50292	Sterimol/L: 14.8183

Surface and Volume Properties
Accessible surface: 531.544	Positive charged surface: 353.566	Negative charged surface: 177.978	Volume: 268.875
Hydrophobic surface: 328.421	Hydrophilic surface: 203.123

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00121032
ASINEX-ZINC00340739