MMsINC Database Search


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

MMsINC code: MMs00483734

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

O(C(=O)C(N)CCC)C

InChI:

InChI=1/C6H13NO2/c1-3-4-5(7)6(8)9-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7991 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.73427	SlogP: 0.2868	Reactive groups: 0

Topological Properties
Globularity: 0.0885357	Sterimol/B1: 2.50396	Sterimol/B2: 2.56947	Sterimol/B3: 3.18156
Sterimol/B4: 5.03492	Sterimol/L: 11.3939

Surface and Volume Properties
Accessible surface: 338.279	Positive charged surface: 268.297	Negative charged surface: 69.9819	Volume: 141.375
Hydrophobic surface: 227.765	Hydrophilic surface: 110.514

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