MMsINC Database Search


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

MMsINC code: MMs02323724

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

O(C(=O)C)CCCNC(OCC)=O

InChI:

InChI=1/C8H15NO4/c1-3-12-8(11)9-5-4-6-13-7(2)10/h3-6H2,1-2H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.2803 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.78444	SlogP: 0.6857	Reactive groups: 0

Topological Properties
Globularity: 0.0190977	Sterimol/B1: 2.11147	Sterimol/B2: 2.37514	Sterimol/B3: 2.37559
Sterimol/B4: 3.99987	Sterimol/L: 16.8752

Surface and Volume Properties
Accessible surface: 443.57	Positive charged surface: 322.275	Negative charged surface: 121.295	Volume: 187
Hydrophobic surface: 304.646	Hydrophilic surface: 138.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.