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MMsINC code: MMs00876622

Type: Tautomer
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1cc(ccc1O)C\1N(CCO)C(=O)C(=O)/C/1=C(/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/h2-8,11,17,22-24H,9-10H2,1H3/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.367 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -3.34849	SlogP: 1.9103	Reactive groups: 1

Topological Properties
Globularity: 0.378022	Sterimol/B1: 2.52101	Sterimol/B2: 4.29328	Sterimol/B3: 5.22633
Sterimol/B4: 8.70609	Sterimol/L: 12.7984

Surface and Volume Properties
Accessible surface: 575.117	Positive charged surface: 392.649	Negative charged surface: 182.468	Volume: 336.375
Hydrophobic surface: 362.64	Hydrophilic surface: 212.477

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:

MMs00876619
CHEMDIV-ZINC02459056