MMsINC Database Search


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MMsINC code: MMs02226686

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

O1C(C(C)(C)C)C(NC1=O)C

InChI:

InChI=1/C8H15NO2/c1-5-6(8(2,3)4)11-7(10)9-5/h5-6H,1-4H3,(H,9,10)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.026 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -1.2485	SlogP: 1.5294	Reactive groups: 0

Topological Properties
Globularity: 0.346174	Sterimol/B1: 2.33954	Sterimol/B2: 3.21328	Sterimol/B3: 3.69784
Sterimol/B4: 5.77557	Sterimol/L: 9.14384

Surface and Volume Properties
Accessible surface: 331.824	Positive charged surface: 221.917	Negative charged surface: 109.907	Volume: 157.875
Hydrophobic surface: 173.928	Hydrophilic surface: 157.896

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