MMsINC Database Search


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

MMsINC code: MMs03925982

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1)C1CC2NC(CC2)C1C(OC)=O

InChI:

InChI=1/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9146 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.60119	SlogP: 1.5255	Reactive groups: 0

Topological Properties
Globularity: 0.081635	Sterimol/B1: 2.21098	Sterimol/B2: 3.48323	Sterimol/B3: 3.69413
Sterimol/B4: 8.11964	Sterimol/L: 13.9722

Surface and Volume Properties
Accessible surface: 510.766	Positive charged surface: 350.152	Negative charged surface: 160.614	Volume: 276.875
Hydrophobic surface: 430.755	Hydrophilic surface: 80.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03925983
SIAL-ZINC04820554