MMsINC Database Search


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

MMsINC code: MMs02435422

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(CO)C1N(CCCC1)C

InChI:

InChI=1/C8H17NO2/c1-9-5-3-2-4-7(9)8(11)6-10/h7-8,10-11H,2-6H2,1H3/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1207 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: 0.1625	SlogP: -0.1761	Reactive groups: 0

Topological Properties
Globularity: 0.165825	Sterimol/B1: 2.13516	Sterimol/B2: 3.0104	Sterimol/B3: 3.4297
Sterimol/B4: 6.62287	Sterimol/L: 10.9874

Surface and Volume Properties
Accessible surface: 357.04	Positive charged surface: 295.148	Negative charged surface: 61.8917	Volume: 167.875
Hydrophobic surface: 266.557	Hydrophilic surface: 90.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02435423
NCID-ZINC05063918