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NCID-ZINC01563868

MMsINC code: MMs02225614

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6029 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: 0.24776	Sterimol/B1: 2.42973	Sterimol/B2: 2.69241	Sterimol/B3: 5.17522
Sterimol/B4: 5.20187	Sterimol/L: 10.7984

Surface and Volume Properties
Accessible surface: 370.805	Positive charged surface: 282.925	Negative charged surface: 87.8805	Volume: 174.875
Hydrophobic surface: 300.858	Hydrophilic surface: 69.947

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

MMs02225615
NCID-ZINC01563868