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MMsINC code: MMs00337009

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1ccc(OC)cc1C1NC(=O)C(O)=C1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C20H19NO6/c1-25-12-6-4-5-11(9-12)18(22)16-17(21-20(24)19(16)23)14-10-13(26-2)7-8-15(14)27-3/h4-10,17,23H,1-3H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.711 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.11973	SlogP: 2.6738	Reactive groups: 1

Topological Properties
Globularity: 0.0948019	Sterimol/B1: 3.11074	Sterimol/B2: 3.31562	Sterimol/B3: 4.47356
Sterimol/B4: 7.90161	Sterimol/L: 16.8573

Surface and Volume Properties
Accessible surface: 592.663	Positive charged surface: 415.105	Negative charged surface: 177.558	Volume: 339.625
Hydrophobic surface: 428.627	Hydrophilic surface: 164.036

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

MMs00337010
ASINEX-ZINC04453165