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PUBCHEM-ZINC05599345

MMsINC code: MMs03319355

Type: Neutral
Formula: C₉H₁₉NO

SMILES:

OCC(NC1CCCC1)CC

InChI:

InChI=1/C9H19NO/c1-2-8(7-11)10-9-5-3-4-6-9/h8-11H,2-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8556 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.257 g/mol	logS: -0.63984	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.147034	Sterimol/B1: 2.04649	Sterimol/B2: 3.01651	Sterimol/B3: 3.46045
Sterimol/B4: 6.49165	Sterimol/L: 10.5247

Surface and Volume Properties
Accessible surface: 383.451	Positive charged surface: 309.442	Negative charged surface: 74.0097	Volume: 181.25
Hydrophobic surface: 309.504	Hydrophilic surface: 73.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03319356
PUBCHEM-ZINC05599345