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MMsINC code: MMs00547186

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(C)c1ccc(cc1)C1N(CCCO)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H23NO6/c1-28-16-8-4-14(5-9-16)19-18(21(26)22(27)23(19)12-3-13-24)20(25)15-6-10-17(29-2)11-7-15/h4-11,19,24,26H,3,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.736 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -3.96259	SlogP: 2.76	Reactive groups: 1

Topological Properties
Globularity: 0.167085	Sterimol/B1: 2.37311	Sterimol/B2: 4.04325	Sterimol/B3: 5.49471
Sterimol/B4: 9.05528	Sterimol/L: 16.6739

Surface and Volume Properties
Accessible surface: 659.019	Positive charged surface: 460.671	Negative charged surface: 198.349	Volume: 374.625
Hydrophobic surface: 481.148	Hydrophilic surface: 177.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00547188
CHEMBLOCK-ZINC04311210