MMsINC Database Search


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MMsINC code: MMs02269598

Type: Neutral
Formula: C₉H₂₀NO+

SMILES:

OC(C)C1[N+](CCCC1)(C)C

InChI:

InChI=1/C9H20NO/c1-8(11)9-6-4-5-7-10(9,2)3/h8-9,11H,4-7H2,1-3H3/q+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9687 kcal/mol

Physical Properties
Molecular Weight: 158.265 g/mol	logS: -0.23687	SlogP: 0.9961	Reactive groups: 0

Topological Properties
Globularity: 0.273776	Sterimol/B1: 2.96442	Sterimol/B2: 3.10315	Sterimol/B3: 3.47439
Sterimol/B4: 5.61944	Sterimol/L: 10.1121

Surface and Volume Properties
Accessible surface: 349.504	Positive charged surface: 303.543	Negative charged surface: 45.9609	Volume: 176.625
Hydrophobic surface: 260.189	Hydrophilic surface: 89.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.