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MMsINC code: MMs00517454

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2ccc(cc2)C(C)(C)C)cc1OC

InChI:

InChI=1/C21H25NO6/c1-21(2,3)13-6-8-14(9-7-13)28-12-19(23)22-16-11-18(27-5)17(26-4)10-15(16)20(24)25/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.812 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -5.52143	SlogP: 3.717	Reactive groups: 0

Topological Properties
Globularity: 0.0222382	Sterimol/B1: 2.07782	Sterimol/B2: 4.74405	Sterimol/B3: 5.85149
Sterimol/B4: 6.16365	Sterimol/L: 20.7431

Surface and Volume Properties
Accessible surface: 677.277	Positive charged surface: 481.859	Negative charged surface: 195.418	Volume: 371.375
Hydrophobic surface: 482.546	Hydrophilic surface: 194.731

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

MMs00517455
CHEMBLOCK-ZINC01199271