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MMsINC code: MMs00848283

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C(=O)c1cc(n(CC(O)=O)c1C)-c1ccccc1)CC

InChI:

InChI=1/C16H17NO4/c1-3-21-16(20)13-9-14(12-7-5-4-6-8-12)17(11(13)2)10-15(18)19/h4-9H,3,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7993 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.13546	SlogP: 2.99122	Reactive groups: 0

Topological Properties
Globularity: 0.0435211	Sterimol/B1: 3.02884	Sterimol/B2: 3.57524	Sterimol/B3: 4.25143
Sterimol/B4: 6.8193	Sterimol/L: 14.9187

Surface and Volume Properties
Accessible surface: 535.945	Positive charged surface: 321.835	Negative charged surface: 214.11	Volume: 276.375
Hydrophobic surface: 390.844	Hydrophilic surface: 145.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00848284
CHEMDIV-ZINC00266267