MMsINC Database Search


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

MMsINC code: MMs02839931

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C)c1ccccc1NC(OCC(O)CN1CCCCC1)=O

InChI:

InChI=1/C16H24N2O4/c1-21-15-8-4-3-7-14(15)17-16(20)22-12-13(19)11-18-9-5-2-6-10-18/h3-4,7-8,13,19H,2,5-6,9-12H2,1H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4355 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.16367	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 0.0348269	Sterimol/B1: 2.53894	Sterimol/B2: 3.19484	Sterimol/B3: 4.07836
Sterimol/B4: 7.31239	Sterimol/L: 18.3467

Surface and Volume Properties
Accessible surface: 595.054	Positive charged surface: 461.772	Negative charged surface: 133.282	Volume: 303.625
Hydrophobic surface: 489.493	Hydrophilic surface: 105.561

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

MMs02839932
PUBCHEM-ZINC01997215