MMsINC Database Search


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

MMsINC code: MMs01780952

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)CN)CCC

InChI:

InChI=1/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8452 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.49451	SlogP: -0.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0831104	Sterimol/B1: 2.48373	Sterimol/B2: 2.77581	Sterimol/B3: 3.09639
Sterimol/B4: 6.99718	Sterimol/L: 11.8152

Surface and Volume Properties
Accessible surface: 387.594	Positive charged surface: 277.205	Negative charged surface: 110.389	Volume: 168.75
Hydrophobic surface: 173.057	Hydrophilic surface: 214.537

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