MMsINC Database Search


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

MMsINC code: MMs00483197

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(C(=O)C(NC)C(CC)C)C

InChI:

InChI=1/C8H17NO2/c1-5-6(2)7(9-3)8(10)11-4/h6-7,9H,5H2,1-4H3/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6344 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.01162	SlogP: 0.7935	Reactive groups: 0

Topological Properties
Globularity: 0.121204	Sterimol/B1: 2.81393	Sterimol/B2: 3.27745	Sterimol/B3: 3.27801
Sterimol/B4: 5.95831	Sterimol/L: 11.4569

Surface and Volume Properties
Accessible surface: 376.924	Positive charged surface: 305.668	Negative charged surface: 71.2563	Volume: 174.625
Hydrophobic surface: 295.232	Hydrophilic surface: 81.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.