MMsINC Database Search


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

MMsINC code: MMs02257941

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C1NCC(C1)C

InChI:

InChI=1/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9375 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.10747	SlogP: 0.069	Reactive groups: 0

Topological Properties
Globularity: 0.147512	Sterimol/B1: 2.54607	Sterimol/B2: 2.9915	Sterimol/B3: 3.08346
Sterimol/B4: 4.38834	Sterimol/L: 10.1586

Surface and Volume Properties
Accessible surface: 315.143	Positive charged surface: 231.093	Negative charged surface: 84.0496	Volume: 128.875
Hydrophobic surface: 169.41	Hydrophilic surface: 145.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.