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PUBCHEM-ZINC02044535

MMsINC code: MMs02864407

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.39262 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: 0.0517059	Sterimol/B1: 2.05005	Sterimol/B2: 2.60571	Sterimol/B3: 3.17234
Sterimol/B4: 5.88569	Sterimol/L: 14.0395

Surface and Volume Properties
Accessible surface: 425.317	Positive charged surface: 345.377	Negative charged surface: 79.9396	Volume: 195.5
Hydrophobic surface: 317.834	Hydrophilic surface: 107.483

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:

MMs02864406
PUBCHEM-ZINC02044535