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MMsINC code: MMs03455984

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCCC1CNC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C19H19NO4/c21-18(20-12-13-6-5-11-24-13)16-9-3-1-7-14(16)15-8-2-4-10-17(15)19(22)23/h1-4,7-10,13H,5-6,11-12H2,(H,20,21)(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.529 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.62181	SlogP: 2.9606	Reactive groups: 0

Topological Properties
Globularity: 0.128365	Sterimol/B1: 2.75893	Sterimol/B2: 4.23859	Sterimol/B3: 5.0286
Sterimol/B4: 8.83737	Sterimol/L: 14.1252

Surface and Volume Properties
Accessible surface: 567.624	Positive charged surface: 379.615	Negative charged surface: 186.624	Volume: 310
Hydrophobic surface: 472.968	Hydrophilic surface: 94.656

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

MMs03455985
PUBCHEM-ZINC05946127