MMsINC Database Search


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MMsINC code: MMs02366531

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C8H17NO2/c1-5(8(2,3)4)6(9)7(10)11/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.268 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.55415	SlogP: 1.0805	Reactive groups: 0

Topological Properties
Globularity: 0.283994	Sterimol/B1: 2.15242	Sterimol/B2: 3.04244	Sterimol/B3: 3.65532
Sterimol/B4: 5.79752	Sterimol/L: 10.0818

Surface and Volume Properties
Accessible surface: 341.706	Positive charged surface: 222.126	Negative charged surface: 119.58	Volume: 166.875
Hydrophobic surface: 154.737	Hydrophilic surface: 186.969

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

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Ions/Tautomers related molecules: no related molecules available.