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NCID-ZINC01687478

MMsINC code: MMs02320175

Type: Ionized
Formula: C₉H₂₂NO+

SMILES:

OCCCCC[NH2+]C(CC)C

InChI:

InChI=1/C9H21NO/c1-3-9(2)10-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.37016 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.281 g/mol	logS: -0.59205	SlogP: 0.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0552627	Sterimol/B1: 2.05748	Sterimol/B2: 2.67751	Sterimol/B3: 3.10845
Sterimol/B4: 5.87756	Sterimol/L: 14.0192

Surface and Volume Properties
Accessible surface: 427.168	Positive charged surface: 348.726	Negative charged surface: 78.4412	Volume: 196
Hydrophobic surface: 319.964	Hydrophilic surface: 107.204

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

MMs02320174
NCID-ZINC01687478