MMsINC Database Search


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

MMsINC code: MMs02616930

Type: Neutral
Formula: C₅H₉NO₂

SMILES:

OC(=O)C(N)C1CC1

InChI:

InChI=1/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2325 kcal/mol

Physical Properties
Molecular Weight: 115.132 g/mol	logS: 0.09355	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.189842	Sterimol/B1: 2.87946	Sterimol/B2: 3.01563	Sterimol/B3: 3.36789
Sterimol/B4: 3.81396	Sterimol/L: 8.50342

Surface and Volume Properties
Accessible surface: 295.254	Positive charged surface: 198.635	Negative charged surface: 96.6189	Volume: 114.125
Hydrophobic surface: 111.711	Hydrophilic surface: 183.543

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.