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MMsINC code: MMs00425272

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

Oc1ccc(cc1)C1C(C(OCC=C)=O)C(=NC(C)=C1C(OCC=C)=O)C

InChI:

InChI=1/C21H23NO5/c1-5-11-26-20(24)17-13(3)22-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(23)10-8-15/h5-10,17,19,23H,1-2,11-12H2,3-4H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3388 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.66844	SlogP: 3.2989	Reactive groups: 0

Topological Properties
Globularity: 0.228983	Sterimol/B1: 3.4122	Sterimol/B2: 4.4552	Sterimol/B3: 5.15878
Sterimol/B4: 9.7372	Sterimol/L: 15.2803

Surface and Volume Properties
Accessible surface: 663.234	Positive charged surface: 411.823	Negative charged surface: 251.411	Volume: 357.625
Hydrophobic surface: 442.607	Hydrophilic surface: 220.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00425273
ASINEX-ZINC04993084