MMsINC Database Search


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

MMsINC code: MMs00924628

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNC(CO)(CO)CO

InChI:

InChI=1/C22H28N2O5/c1-29-19-8-6-16(7-9-19)21-10-17-4-2-3-5-20(17)24(21)12-18(28)11-23-22(13-25,14-26)15-27/h2-10,18,23,25-28H,11-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.251 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -2.97113	SlogP: 1.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0561648	Sterimol/B1: 2.56851	Sterimol/B2: 3.16261	Sterimol/B3: 3.73964
Sterimol/B4: 13.2231	Sterimol/L: 14.8211

Surface and Volume Properties
Accessible surface: 659.274	Positive charged surface: 463.08	Negative charged surface: 190.993	Volume: 385.5
Hydrophobic surface: 487.611	Hydrophilic surface: 171.663

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00924629
CHEMDIV-ZINC04058421