MMsINC Database Search


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

MMsINC code: MMs02811333

Type: Neutral
Formula: C₁₈H₂₈N₂O₅

SMILES:

O(CC(O)CN1C(CC(O)CC1(C)C)(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H28N2O5/c1-17(2)9-14(21)10-18(3,4)19(17)11-15(22)12-25-16-7-5-13(6-8-16)20(23)24/h5-8,14-15,21-22H,9-12H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.211 kcal/mol

Physical Properties
Molecular Weight: 352.431 g/mol	logS: -3.57952	SlogP: 2.3484	Reactive groups: 0

Topological Properties
Globularity: 0.0733894	Sterimol/B1: 1.969	Sterimol/B2: 3.53412	Sterimol/B3: 5.46854
Sterimol/B4: 5.81416	Sterimol/L: 18.7852

Surface and Volume Properties
Accessible surface: 586.976	Positive charged surface: 339.294	Negative charged surface: 247.682	Volume: 341.375
Hydrophobic surface: 368.351	Hydrophilic surface: 218.625

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

MMs02811334
PUBCHEM-ZINC01473269