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PUBCHEM-ZINC05133642

MMsINC code: MMs03208554

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

OC(CNC1CCCCC1)CO

InChI:

InChI=1/C9H19NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h8-12H,1-7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5173 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -0.42354	SlogP: 0.2619	Reactive groups: 0

Topological Properties
Globularity: 0.0880909	Sterimol/B1: 3.08924	Sterimol/B2: 3.3332	Sterimol/B3: 3.50914
Sterimol/B4: 4.20048	Sterimol/L: 13.5005

Surface and Volume Properties
Accessible surface: 400.368	Positive charged surface: 321.273	Negative charged surface: 79.095	Volume: 185
Hydrophobic surface: 294.375	Hydrophilic surface: 105.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03208555
PUBCHEM-ZINC05133642