MMsINC Database Search


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

MMsINC code: MMs00482950

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)C(NC)CCCC

InChI:

InChI=1/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2344 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.91274	SlogP: 0.8492	Reactive groups: 0

Topological Properties
Globularity: 0.097348	Sterimol/B1: 2.58314	Sterimol/B2: 3.0423	Sterimol/B3: 3.9372
Sterimol/B4: 4.44012	Sterimol/L: 10.9984

Surface and Volume Properties
Accessible surface: 364.971	Positive charged surface: 281.198	Negative charged surface: 83.7733	Volume: 156.625
Hydrophobic surface: 239.456	Hydrophilic surface: 125.515

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.