MMsINC Database Search


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MMsINC code: MMs00127699

Type: Tautomer
Formula: C₁₉H₂₃NO₅

SMILES:

O1CCCC1CN1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H23NO5/c1-3-24-14-8-6-13(7-9-14)17-16(12(2)21)18(22)19(23)20(17)11-15-5-4-10-25-15/h6-9,15,17,21H,3-5,10-11H2,1-2H3/b16-12+/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.817 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.17467	SlogP: 2.6442	Reactive groups: 1

Topological Properties
Globularity: 0.113927	Sterimol/B1: 2.40061	Sterimol/B2: 3.94239	Sterimol/B3: 4.51928
Sterimol/B4: 9.54563	Sterimol/L: 16.219

Surface and Volume Properties
Accessible surface: 609.361	Positive charged surface: 421.927	Negative charged surface: 187.434	Volume: 331.125
Hydrophobic surface: 472.012	Hydrophilic surface: 137.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00127697
ASINEX-ZINC00381172