MMsINC Database Search


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MMsINC code: MMs02678286

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

OC(C(=O)NCC)(C)C

InChI:

InChI=1/C6H13NO2/c1-4-7-5(8)6(2,3)9/h9H,4H2,1-3H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4471 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.5422	SlogP: -0.1066	Reactive groups: 0

Topological Properties
Globularity: 0.146968	Sterimol/B1: 3.19177	Sterimol/B2: 3.27736	Sterimol/B3: 3.41987
Sterimol/B4: 3.60187	Sterimol/L: 10.8399

Surface and Volume Properties
Accessible surface: 333.776	Positive charged surface: 234.727	Negative charged surface: 99.049	Volume: 138.5
Hydrophobic surface: 200.734	Hydrophilic surface: 133.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.