MMsINC Database Search


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MMsINC code: MMs00482081

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9023 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -1.40245	SlogP: 1.3114	Reactive groups: 0

Topological Properties
Globularity: 0.140897	Sterimol/B1: 2.26755	Sterimol/B2: 3.34881	Sterimol/B3: 3.42558
Sterimol/B4: 5.80862	Sterimol/L: 11.2492

Surface and Volume Properties
Accessible surface: 391.134	Positive charged surface: 281.344	Negative charged surface: 109.79	Volume: 191.875
Hydrophobic surface: 236.537	Hydrophilic surface: 154.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.