MMsINC Database Search


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

MMsINC code: MMs01994758

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O=C1c2c(n3c(C=C(C=C3)C)c2C(OCCOC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H17NO5/c1-12-7-8-22-15(11-12)16(21(25)27-10-9-26-2)17-18(22)20(24)14-6-4-3-5-13(14)19(17)23/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2577 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -4.28363	SlogP: 2.9543	Reactive groups: 0

Topological Properties
Globularity: 0.078534	Sterimol/B1: 2.46732	Sterimol/B2: 4.07736	Sterimol/B3: 4.15726
Sterimol/B4: 9.83652	Sterimol/L: 16.0424

Surface and Volume Properties
Accessible surface: 618.328	Positive charged surface: 375.072	Negative charged surface: 243.256	Volume: 336.5
Hydrophobic surface: 511.774	Hydrophilic surface: 106.554

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.