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NCID-ZINC04982854

MMsINC code: MMs02423427

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OCC1[NH+](CC1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3153 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.59374	SlogP: -0.5656	Reactive groups: 0

Topological Properties
Globularity: 0.354774	Sterimol/B1: 2.36743	Sterimol/B2: 3.35817	Sterimol/B3: 4.19188
Sterimol/B4: 4.86452	Sterimol/L: 9.33438

Surface and Volume Properties
Accessible surface: 344.464	Positive charged surface: 205.707	Negative charged surface: 53.3395	Volume: 166.25
Hydrophobic surface: 248.1	Hydrophilic surface: 96.364

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:

MMs02423426
NCID-ZINC04982854