MMsINC Database Search


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MMsINC code: MMs00337012

Type: Tautomer
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1ccc(OC)cc1C\1NC(=O)C(=O)/C/1=C(\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/h4-10,17,22H,1-3H3,(H,21,24)/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.514 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.11973	SlogP: 2.5172	Reactive groups: 1

Topological Properties
Globularity: 0.0708781	Sterimol/B1: 3.68451	Sterimol/B2: 4.38755	Sterimol/B3: 4.76236
Sterimol/B4: 6.91753	Sterimol/L: 16.3042

Surface and Volume Properties
Accessible surface: 604.061	Positive charged surface: 422.452	Negative charged surface: 181.609	Volume: 336.5
Hydrophobic surface: 457.352	Hydrophilic surface: 146.709

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

search links for this molecule:

Parent related molecule:

MMs00337009
ASINEX-ZINC04453165