MMsINC Database Search


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

MMsINC code: MMs02246195

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O=C1CCC(=O)C(NC(OC)=O)C1C(=O)N

InChI:

InChI=1/C9H12N2O5/c1-16-9(15)11-7-5(13)3-2-4(12)6(7)8(10)14/h6-7H,2-3H2,1H3,(H2,10,14)(H,11,15)/t6-,7+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0861 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.45035	SlogP: -1.2555	Reactive groups: 0

Topological Properties
Globularity: 0.137956	Sterimol/B1: 2.90911	Sterimol/B2: 4.11453	Sterimol/B3: 4.89906
Sterimol/B4: 5.0287	Sterimol/L: 11.1676

Surface and Volume Properties
Accessible surface: 405.945	Positive charged surface: 272.168	Negative charged surface: 133.778	Volume: 194.5
Hydrophobic surface: 206.672	Hydrophilic surface: 199.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02246196
NCID-ZINC01591510