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NCID-ZINC01669840

MMsINC code: MMs02305923

Type: Neutral
Formula: C₇H₁₇NO

SMILES:

OCC(NCCC)(C)C

InChI:

InChI=1/C7H17NO/c1-4-5-8-7(2,3)6-9/h8-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5006 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.219 g/mol	logS: -0.33834	SlogP: 0.7569	Reactive groups: 0

Topological Properties
Globularity: 0.16277	Sterimol/B1: 3.29308	Sterimol/B2: 3.32912	Sterimol/B3: 3.41457
Sterimol/B4: 3.4224	Sterimol/L: 11.8302

Surface and Volume Properties
Accessible surface: 350.602	Positive charged surface: 273.88	Negative charged surface: 76.7218	Volume: 155.375
Hydrophobic surface: 235.672	Hydrophilic surface: 114.93

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

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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Ions/Tautomers related molecules

MMs02305924
NCID-ZINC01669840