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NCID-ZINC01717259

MMsINC code: MMs02342750

Type: Ionized
Formula: C₉H₂₀NO+

SMILES:

OCC([NH2+]C1CCCC1)CC

InChI:

InChI=1/C9H19NO/c1-2-8(7-11)10-9-5-3-4-6-9/h8-11H,2-7H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0807 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.265 g/mol	logS: -0.61545	SlogP: 0.2633	Reactive groups: 0

Topological Properties
Globularity: 0.159732	Sterimol/B1: 2.03505	Sterimol/B2: 2.9042	Sterimol/B3: 3.68487
Sterimol/B4: 6.19891	Sterimol/L: 10.7621

Surface and Volume Properties
Accessible surface: 380.814	Positive charged surface: 318.116	Negative charged surface: 62.6973	Volume: 182.5
Hydrophobic surface: 310.382	Hydrophilic surface: 70.432

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:

MMs02342749
NCID-ZINC01717259