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NCID-ZINC01677380

MMsINC code: MMs02312367

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC1CCCCC1[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4921 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.21742	SlogP: -0.5656	Reactive groups: 0

Topological Properties
Globularity: 0.178026	Sterimol/B1: 2.55014	Sterimol/B2: 2.84506	Sterimol/B3: 3.35685
Sterimol/B4: 4.81034	Sterimol/L: 10.1522

Surface and Volume Properties
Accessible surface: 345.157	Positive charged surface: 311.752	Negative charged surface: 33.4043	Volume: 166.625
Hydrophobic surface: 263.661	Hydrophilic surface: 81.496

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:

MMs02312366
NCID-ZINC01677380