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MMsINC code: MMs00396302

Type: Neutral
Formula: C₂₁H₂₇NO₆

SMILES:

O(CC)c1cc(ccc1O)C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C

InChI:

InChI=1/C21H27NO6/c1-6-26-16-11-14(9-10-15(16)23)19-17(20(24)27-7-2)12(4)22-13(5)18(19)21(25)28-8-3/h9-11,17,19,23H,6-8H2,1-5H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6384 kcal/mol

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -3.70799	SlogP: 3.3654	Reactive groups: 0

Topological Properties
Globularity: 0.315822	Sterimol/B1: 2.43353	Sterimol/B2: 4.49055	Sterimol/B3: 7.49056
Sterimol/B4: 7.81064	Sterimol/L: 15.9865

Surface and Volume Properties
Accessible surface: 682.511	Positive charged surface: 488.851	Negative charged surface: 193.66	Volume: 377
Hydrophobic surface: 512.463	Hydrophilic surface: 170.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00396303
ASINEX-ZINC04892319