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NCID-ZINC01601245

MMsINC code: MMs02254212

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)=25.4563 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: 0.283614	Sterimol/B1: 2.04881	Sterimol/B2: 4.19008	Sterimol/B3: 4.24685
Sterimol/B4: 4.5998	Sterimol/L: 10.1947

Surface and Volume Properties
Accessible surface: 342.133	Positive charged surface: 294.544	Negative charged surface: 47.5887	Volume: 165.25
Hydrophobic surface: 245.378	Hydrophilic surface: 96.755

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:

MMs02254211
NCID-ZINC01601245