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NCID-ZINC05125240

MMsINC code: MMs02444348

Type: Neutral
Formula: C₉H₁₉NO

SMILES:

OC1CCCN(C1)CCCC

InChI:

InChI=1/C9H19NO/c1-2-3-6-10-7-4-5-9(11)8-10/h9,11H,2-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3853 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.257 g/mol	logS: -0.88247	SlogP: 1.2432	Reactive groups: 0

Topological Properties
Globularity: 0.0732959	Sterimol/B1: 2.71414	Sterimol/B2: 3.33402	Sterimol/B3: 3.73976
Sterimol/B4: 4.02298	Sterimol/L: 12.9741

Surface and Volume Properties
Accessible surface: 390.146	Positive charged surface: 322.418	Negative charged surface: 67.7279	Volume: 179.75
Hydrophobic surface: 314.038	Hydrophilic surface: 76.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02444349
NCID-ZINC05125240