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MMsINC code: MMs00763623

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9489 kcal/mol

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

Topological Properties
Globularity: 0.114988	Sterimol/B1: 4.20164	Sterimol/B2: 4.52639	Sterimol/B3: 5.84525
Sterimol/B4: 6.21912	Sterimol/L: 16.9891

Surface and Volume Properties
Accessible surface: 615.994	Positive charged surface: 380.087	Negative charged surface: 235.907	Volume: 342.375
Hydrophobic surface: 404.309	Hydrophilic surface: 211.685

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

MMs00763624
CHEMBRIDGE-ZINC04151212