MMsINC Database Search


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

MMsINC code: MMs02439398

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1NCC(C1)(C)C

InChI:

InChI=1/C7H13NO2/c1-7(2)3-5(6(9)10)8-4-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6183 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.30924	SlogP: 0.4591	Reactive groups: 0

Topological Properties
Globularity: 0.280042	Sterimol/B1: 2.4177	Sterimol/B2: 2.67098	Sterimol/B3: 4.1274
Sterimol/B4: 4.81913	Sterimol/L: 10.0414

Surface and Volume Properties
Accessible surface: 330.633	Positive charged surface: 234.625	Negative charged surface: 96.0076	Volume: 146.25
Hydrophobic surface: 171.966	Hydrophilic surface: 158.667

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.