MMsINC Database Search


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

MMsINC code: MMs02301311

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1(N)CCCC1C

InChI:

InChI=1/C7H13NO2/c1-5-3-2-4-7(5,8)6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3832 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.43543	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.360195	Sterimol/B1: 2.0227	Sterimol/B2: 3.5132	Sterimol/B3: 3.60337
Sterimol/B4: 5.89477	Sterimol/L: 9.17913

Surface and Volume Properties
Accessible surface: 321.602	Positive charged surface: 226.177	Negative charged surface: 95.425	Volume: 144
Hydrophobic surface: 182.88	Hydrophilic surface: 138.722

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.