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MMsINC code: MMs03221375

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C17H19NO4/c1-3-22-17(21)14-11-15(13-7-5-4-6-8-13)18(12(14)2)10-9-16(19)20/h4-8,11H,3,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9936 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.01738	SlogP: 3.38132	Reactive groups: 0

Topological Properties
Globularity: 0.0421769	Sterimol/B1: 2.67483	Sterimol/B2: 3.75543	Sterimol/B3: 5.48634
Sterimol/B4: 5.91084	Sterimol/L: 15.461

Surface and Volume Properties
Accessible surface: 557.02	Positive charged surface: 336.047	Negative charged surface: 220.973	Volume: 294
Hydrophobic surface: 397.3	Hydrophilic surface: 159.72

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

MMs03221376
PUBCHEM-ZINC05180030