MMsINC Database Search


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

MMsINC code: MMs02305763

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)C(N)(C(C)C)CC

InChI:

InChI=1/C7H15NO2/c1-4-7(8,5(2)3)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5808 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.53747	SlogP: 0.8345	Reactive groups: 0

Topological Properties
Globularity: 0.438786	Sterimol/B1: 2.29172	Sterimol/B2: 2.74446	Sterimol/B3: 4.27936
Sterimol/B4: 5.72418	Sterimol/L: 8.16823

Surface and Volume Properties
Accessible surface: 325.894	Positive charged surface: 218.992	Negative charged surface: 106.901	Volume: 152.625
Hydrophobic surface: 157.728	Hydrophilic surface: 168.166

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.