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MMsINC code: MMs01640494

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

o1c2c(nc1/C(=C/c1ccc(OCCCC)cc1)/CC(O)=O)cccc2

InChI:

InChI=1/C21H21NO4/c1-2-3-12-25-17-10-8-15(9-11-17)13-16(14-20(23)24)21-22-18-6-4-5-7-19(18)26-21/h4-11,13H,2-3,12,14H2,1H3,(H,23,24)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4201 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.07592	SlogP: 5.022	Reactive groups: 0

Topological Properties
Globularity: 0.0156157	Sterimol/B1: 3.06414	Sterimol/B2: 3.17603	Sterimol/B3: 4.61171
Sterimol/B4: 5.45452	Sterimol/L: 21.1136

Surface and Volume Properties
Accessible surface: 648.494	Positive charged surface: 406.457	Negative charged surface: 242.037	Volume: 342.5
Hydrophobic surface: 504.946	Hydrophilic surface: 143.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01640495
ENAMINE-ZINC05798233