MMsINC Database Search


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MMsINC code: MMs00006331

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.367 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.21026	SlogP: 0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.448778	Sterimol/B1: 2.15941	Sterimol/B2: 3.10348	Sterimol/B3: 3.70155
Sterimol/B4: 5.78944	Sterimol/L: 8.87893

Surface and Volume Properties
Accessible surface: 304.763	Positive charged surface: 200.454	Negative charged surface: 104.309	Volume: 136.625
Hydrophobic surface: 128.511	Hydrophilic surface: 176.252

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

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Ions/Tautomers related molecules: no related molecules available.