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PUBCHEM-ZINC05599346

MMsINC code: MMs03319357

Type: Neutral
Formula: C₁₀H₂₁NO

SMILES:

OCC(NC1CCCCC1)CC

InChI:

InChI=1/C10H21NO/c1-2-9(8-12)11-10-6-4-3-5-7-10/h9-12H,2-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3108 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.284 g/mol	logS: -1.15506	SlogP: 1.6796	Reactive groups: 0

Topological Properties
Globularity: 0.14445	Sterimol/B1: 1.97969	Sterimol/B2: 2.97136	Sterimol/B3: 3.80515
Sterimol/B4: 6.50254	Sterimol/L: 11.2442

Surface and Volume Properties
Accessible surface: 399.981	Positive charged surface: 322.14	Negative charged surface: 77.8402	Volume: 196.5
Hydrophobic surface: 325.941	Hydrophilic surface: 74.04

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

MMs03319358
PUBCHEM-ZINC05599346