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MMsINC code: MMs00321104

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O=C1N(CCOC)C(C(C1)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H17NO4/c1-19-8-7-15-12(16)9-11(14(17)18)13(15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,17,18)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.364 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -1.35074	SlogP: 1.4027	Reactive groups: 0

Topological Properties
Globularity: 0.20507	Sterimol/B1: 3.19861	Sterimol/B2: 3.70732	Sterimol/B3: 4.48356
Sterimol/B4: 6.62357	Sterimol/L: 13.6832

Surface and Volume Properties
Accessible surface: 479.091	Positive charged surface: 329.513	Negative charged surface: 149.578	Volume: 252.25
Hydrophobic surface: 367.95	Hydrophilic surface: 111.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00321105
ASINEX-ZINC04237893