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MMsINC code: MMs00876624

Type: Tautomer
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1cc(ccc1O)C1N(CCO)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO6/c1-27-15-11-13(7-8-14(15)23)17-16(18(24)12-5-3-2-4-6-12)19(25)20(26)21(17)9-10-22/h2-8,11,17,22-23,25H,9-10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.585 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -3.34849	SlogP: 2.0669	Reactive groups: 1

Topological Properties
Globularity: 0.242334	Sterimol/B1: 2.46035	Sterimol/B2: 2.90544	Sterimol/B3: 5.52735
Sterimol/B4: 9.61599	Sterimol/L: 13.9436

Surface and Volume Properties
Accessible surface: 588.819	Positive charged surface: 388.56	Negative charged surface: 200.259	Volume: 336.375
Hydrophobic surface: 386.614	Hydrophilic surface: 202.205

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00876623
CHEMDIV-ZINC02459057