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NCID-ZINC01677382

MMsINC code: MMs02312370

Type: Neutral
Formula: C₈H₁₇NO

SMILES:

OC1CCCCC1N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9859 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.23 g/mol	logS: -0.24181	SlogP: 0.8515	Reactive groups: 0

Topological Properties
Globularity: 0.263009	Sterimol/B1: 1.969	Sterimol/B2: 3.88625	Sterimol/B3: 4.58874
Sterimol/B4: 4.64623	Sterimol/L: 10.0551

Surface and Volume Properties
Accessible surface: 341.205	Positive charged surface: 295.565	Negative charged surface: 45.6392	Volume: 159.625
Hydrophobic surface: 294.334	Hydrophilic surface: 46.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02312371
NCID-ZINC01677382