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NCID-ZINC01598625

MMsINC code: MMs02252109

Type: Ionized
Formula: C₉H₂₂NO+

SMILES:

OCCCCC[NH2+]C(C)(C)C

InChI:

InChI=1/C9H21NO/c1-9(2,3)10-7-5-4-6-8-11/h10-11H,4-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.281 g/mol	logS: -0.71749	SlogP: 0.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0862326	Sterimol/B1: 2.31044	Sterimol/B2: 2.68578	Sterimol/B3: 4.07665
Sterimol/B4: 4.9641	Sterimol/L: 14.0487

Surface and Volume Properties
Accessible surface: 418.432	Positive charged surface: 337.528	Negative charged surface: 80.9041	Volume: 196.625
Hydrophobic surface: 301.884	Hydrophilic surface: 116.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02252108
NCID-ZINC01598625