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MMsINC code: MMs00763615

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H19NO5/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(23)24)22(19)16-6-2-15(3-7-16)21(25)26/h2-8,10-12H,9,13H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8483 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.02664	SlogP: 3.86827	Reactive groups: 0

Topological Properties
Globularity: 0.0802337	Sterimol/B1: 2.54876	Sterimol/B2: 4.67015	Sterimol/B3: 6.19084
Sterimol/B4: 7.02149	Sterimol/L: 16.8973

Surface and Volume Properties
Accessible surface: 614.736	Positive charged surface: 373.668	Negative charged surface: 241.068	Volume: 342.875
Hydrophobic surface: 402.542	Hydrophilic surface: 212.194

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00763616
CHEMBRIDGE-ZINC04151202