MMsINC Database Search


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

MMsINC code: MMs00425273

Type: Tautomer
Formula: C₂₁H₂₃NO₅

SMILES:

Oc1ccc(cc1)C1C(C(OCC=C)=O)C(=NC(=C)C1C(OCC=C)=O)C

InChI:

InChI=1/C21H23NO5/c1-5-11-26-20(24)17-13(3)22-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(23)10-8-15/h5-10,17-19,23H,1-3,11-12H2,4H3/t17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2935 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.39838	SlogP: 3.1548	Reactive groups: 1

Topological Properties
Globularity: 0.140483	Sterimol/B1: 2.3462	Sterimol/B2: 5.35555	Sterimol/B3: 6.23277
Sterimol/B4: 6.73576	Sterimol/L: 15.5375

Surface and Volume Properties
Accessible surface: 625.936	Positive charged surface: 367.123	Negative charged surface: 258.813	Volume: 358.25
Hydrophobic surface: 388.967	Hydrophilic surface: 236.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00425272
ASINEX-ZINC04993084