MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00209695

Type: Tautomer
Formula: C₁₇H₁₉NO₇

SMILES:

O(CC)c1cc(ccc1O)C\1N(CC(OC)=O)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C17H19NO7/c1-4-25-12-7-10(5-6-11(12)20)15-14(9(2)19)16(22)17(23)18(15)8-13(21)24-3/h5-7,15,19-20H,4,8H2,1-3H3/b14-9-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.389 kcal/mol

Physical Properties
Molecular Weight: 349.339 g/mol	logS: -2.52587	SlogP: 1.3438	Reactive groups: 1

Topological Properties
Globularity: 0.291049	Sterimol/B1: 2.62785	Sterimol/B2: 3.28997	Sterimol/B3: 6.74231
Sterimol/B4: 8.32247	Sterimol/L: 14.1886

Surface and Volume Properties
Accessible surface: 584.157	Positive charged surface: 382.817	Negative charged surface: 201.34	Volume: 314.625
Hydrophobic surface: 344.496	Hydrophilic surface: 239.661

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:

MMs00209692
ASINEX-ZINC00891640