MMsINC Database Search


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MMsINC code: MMs01502376

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

o1c(nc(C(OCc2cc(ccc2OC)C(=O)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H19NO5/c1-13(23)16-9-10-18(25-3)17(11-16)12-26-21(24)19-14(2)27-20(22-19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.179 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.86366	SlogP: 4.48462	Reactive groups: 0

Topological Properties
Globularity: 0.00742837	Sterimol/B1: 1.969	Sterimol/B2: 2.4006	Sterimol/B3: 2.51457
Sterimol/B4: 10.7441	Sterimol/L: 17.4623

Surface and Volume Properties
Accessible surface: 652.658	Positive charged surface: 400.361	Negative charged surface: 252.298	Volume: 345.75
Hydrophobic surface: 555.093	Hydrophilic surface: 97.565

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.