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MMsINC code: MMs00084209

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

o1cccc1C(=O)NC(CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6429 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.30583	SlogP: 2.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0633631	Sterimol/B1: 3.29348	Sterimol/B2: 3.65171	Sterimol/B3: 3.66863
Sterimol/B4: 8.47994	Sterimol/L: 16.5107

Surface and Volume Properties
Accessible surface: 557.77	Positive charged surface: 329.853	Negative charged surface: 227.917	Volume: 281.375
Hydrophobic surface: 397.64	Hydrophilic surface: 160.13

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

MMs00084210
ASINEX-ZINC00173282