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PUBCHEM-ZINC02164117

MMsINC code: MMs02878314

Type: Ionized
Formula: C₉H₂₂NO+

SMILES:

OC(C[NH+](CCC)CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3032 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.281 g/mol	logS: -0.64667	SlogP: 0.0721	Reactive groups: 0

Topological Properties
Globularity: 0.188202	Sterimol/B1: 1.969	Sterimol/B2: 3.2047	Sterimol/B3: 3.53618
Sterimol/B4: 8.37082	Sterimol/L: 11.0154

Surface and Volume Properties
Accessible surface: 418.45	Positive charged surface: 337.985	Negative charged surface: 80.4645	Volume: 195.5
Hydrophobic surface: 311.392	Hydrophilic surface: 107.058

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:

MMs02878313
PUBCHEM-ZINC02164117