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NCID-ZINC01667162

MMsINC code: MMs02303330

Type: Ionized
Formula: C₉H₂₀NO₂+

SMILES:

O(C(=O)C(C)(C)C)CC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4796 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.264 g/mol	logS: -0.48488	SlogP: -0.2798	Reactive groups: 0

Topological Properties
Globularity: 0.178819	Sterimol/B1: 3.01752	Sterimol/B2: 3.60319	Sterimol/B3: 3.9502
Sterimol/B4: 4.05789	Sterimol/L: 11.8902

Surface and Volume Properties
Accessible surface: 409.405	Positive charged surface: 340.088	Negative charged surface: 69.317	Volume: 198
Hydrophobic surface: 290.17	Hydrophilic surface: 119.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02303329
NCID-ZINC01667162