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MMsINC code: MMs01250488

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O(CC)c1cc(ccc1OCC)\C=C(/NC(=O)c1ccccc1OC)\C(O)=O

InChI:

InChI=1/C21H23NO6/c1-4-27-18-11-10-14(13-19(18)28-5-2)12-16(21(24)25)22-20(23)15-8-6-7-9-17(15)26-3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.807 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.67168	SlogP: 3.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0749607	Sterimol/B1: 2.36861	Sterimol/B2: 3.47211	Sterimol/B3: 5.19005
Sterimol/B4: 11.8708	Sterimol/L: 17.2599

Surface and Volume Properties
Accessible surface: 687.411	Positive charged surface: 467.143	Negative charged surface: 220.268	Volume: 364.625
Hydrophobic surface: 510.496	Hydrophilic surface: 176.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01250489
ENAMINE-ZINC02377093