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NCID-ZINC01601244

MMsINC code: MMs02254210

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC1CCCCC1([NH2+]C)C

InChI:

InChI=1/C8H17NO/c1-8(9-2)6-4-3-5-7(8)10/h7,9-10H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.41368	SlogP: -0.1268	Reactive groups: 0

Topological Properties
Globularity: 0.351224	Sterimol/B1: 2.06341	Sterimol/B2: 3.53389	Sterimol/B3: 4.09304
Sterimol/B4: 4.87418	Sterimol/L: 10.075

Surface and Volume Properties
Accessible surface: 339.475	Positive charged surface: 290.568	Negative charged surface: 48.9069	Volume: 165.375
Hydrophobic surface: 245.906	Hydrophilic surface: 93.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02254209
NCID-ZINC01601244