MMsINC Database Search


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

MMsINC code: MMs03263513

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

OC(=O)C(N)CCCN(O)C(=O)C

InChI:

InChI=1/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5214 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: 0.3354	SlogP: -0.5838	Reactive groups: 0

Topological Properties
Globularity: 0.0653506	Sterimol/B1: 2.84004	Sterimol/B2: 3.14015	Sterimol/B3: 3.37828
Sterimol/B4: 4.54407	Sterimol/L: 13.2003

Surface and Volume Properties
Accessible surface: 398.756	Positive charged surface: 263.503	Negative charged surface: 135.253	Volume: 174.25
Hydrophobic surface: 175.403	Hydrophilic surface: 223.353

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.