MMsINC Database Search


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MMsINC code: MMs02332041

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(CC)C(=O)NCC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0160317 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.09966	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.092355	Sterimol/B1: 2.47015	Sterimol/B2: 3.6236	Sterimol/B3: 3.62465
Sterimol/B4: 4.09241	Sterimol/L: 13.251

Surface and Volume Properties
Accessible surface: 391.983	Positive charged surface: 285.865	Negative charged surface: 106.117	Volume: 176.5
Hydrophobic surface: 262.134	Hydrophilic surface: 129.849

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