MMsINC Database Search


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

MMsINC code: MMs01594515

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

Oc1cc(ccc1C(OCC(=O)N1c2c(NC(=O)CC1C)cccc2)=O)C

InChI:

InChI=1/C20H20N2O5/c1-12-7-8-14(17(23)9-12)20(26)27-11-19(25)22-13(2)10-18(24)21-15-5-3-4-6-16(15)22/h3-9,13,23H,10-11H2,1-2H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.59 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.32908	SlogP: 2.62132	Reactive groups: 0

Topological Properties
Globularity: 0.0722063	Sterimol/B1: 3.65872	Sterimol/B2: 4.05771	Sterimol/B3: 4.49783
Sterimol/B4: 6.26102	Sterimol/L: 16.4981

Surface and Volume Properties
Accessible surface: 617.578	Positive charged surface: 367.696	Negative charged surface: 249.881	Volume: 341.125
Hydrophobic surface: 426.923	Hydrophilic surface: 190.655

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.