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MMsINC code: MMs00634753

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1C)CCCC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H21NO4/c1-13-11-14(9-10-17(13)24-2)5-3-8-18(21)20-16-7-4-6-15(12-16)19(22)23/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0269 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.99373	SlogP: 3.66319	Reactive groups: 0

Topological Properties
Globularity: 0.0659112	Sterimol/B1: 2.15257	Sterimol/B2: 3.98692	Sterimol/B3: 5.99041
Sterimol/B4: 6.05217	Sterimol/L: 18.2845

Surface and Volume Properties
Accessible surface: 619.187	Positive charged surface: 414.905	Negative charged surface: 204.282	Volume: 321.375
Hydrophobic surface: 478.031	Hydrophilic surface: 141.156

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

MMs00634754
CHEMBRIDGE-ZINC00616813