MMsINC Database Search


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

MMsINC code: MMs01736959

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1C(NC(=O)Nc2ccc(cc2)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H18N2O5/c1-10-4-6-11(7-5-10)19-18(22)20-16-12-8-9-13(23-2)15(24-3)14(12)17(21)25-16/h4-9,16H,1-3H3,(H2,19,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3675 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.18207	SlogP: 3.09842	Reactive groups: 0

Topological Properties
Globularity: 0.0273049	Sterimol/B1: 2.43631	Sterimol/B2: 3.91939	Sterimol/B3: 4.54712
Sterimol/B4: 5.33613	Sterimol/L: 18.4785

Surface and Volume Properties
Accessible surface: 609.972	Positive charged surface: 409.771	Negative charged surface: 200.201	Volume: 312.875
Hydrophobic surface: 471.2	Hydrophilic surface: 138.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.