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NCID-ZINC01563867

MMsINC code: MMs02225612

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(C(C(N(C)C)C)C)C(=O)C

InChI:

InChI=1/C8H17NO2/c1-6(9(4)5)7(2)11-8(3)10/h6-7H,1-5H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1048 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -0.55838	SlogP: 0.8881	Reactive groups: 0

Topological Properties
Globularity: 0.167665	Sterimol/B1: 2.05628	Sterimol/B2: 3.3254	Sterimol/B3: 3.42163
Sterimol/B4: 5.53864	Sterimol/L: 11.8661

Surface and Volume Properties
Accessible surface: 373.965	Positive charged surface: 284.472	Negative charged surface: 89.4935	Volume: 174.25
Hydrophobic surface: 300.999	Hydrophilic surface: 72.966

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02225613
NCID-ZINC01563867