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PUBCHEM-ZINC06412428

MMsINC code: MMs03715615

Type: Neutral
Formula: C₁₀H₂₁NO

SMILES:

OC(CC)CNC1CCCCC1

InChI:

InChI=1/C10H21NO/c1-2-10(12)8-11-9-6-4-3-5-7-9/h9-12H,2-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8544 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: 0.0667699	Sterimol/B1: 2.72699	Sterimol/B2: 3.18751	Sterimol/B3: 3.62579
Sterimol/B4: 4.01422	Sterimol/L: 13.8026

Surface and Volume Properties
Accessible surface: 414.133	Positive charged surface: 331.764	Negative charged surface: 82.3691	Volume: 196
Hydrophobic surface: 337.984	Hydrophilic surface: 76.149

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

MMs03715616
PUBCHEM-ZINC06412428