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PUBCHEM-ZINC06489615

MMsINC code: MMs03764186

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC(CC)C[NH+]1CCCC1

InChI:

InChI=1/C8H17NO/c1-2-8(10)7-9-5-3-4-6-9/h8,10H,2-7H2,1H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.34286	SlogP: -0.564	Reactive groups: 0

Topological Properties
Globularity: 0.11107	Sterimol/B1: 2.9993	Sterimol/B2: 3.16967	Sterimol/B3: 3.17323
Sterimol/B4: 3.71001	Sterimol/L: 12.1229

Surface and Volume Properties
Accessible surface: 367.54	Positive charged surface: 309.713	Negative charged surface: 57.8267	Volume: 166.625
Hydrophobic surface: 291.688	Hydrophilic surface: 75.852

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:

MMs03764185
PUBCHEM-ZINC06489615