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PUBCHEM-ZINC05159594

MMsINC code: MMs03215397

Type: Neutral
Formula: C₁₀H₁₉NO

SMILES:

O=C(CCCN1CCCCC1)C

InChI:

InChI=1/C10H19NO/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-9H2,1H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.36219 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.268 g/mol	logS: -0.66498	SlogP: 1.8415	Reactive groups: 1

Topological Properties
Globularity: 0.0586044	Sterimol/B1: 3.0447	Sterimol/B2: 3.09271	Sterimol/B3: 3.73827
Sterimol/B4: 3.93898	Sterimol/L: 13.4895

Surface and Volume Properties
Accessible surface: 413.518	Positive charged surface: 327.457	Negative charged surface: 86.061	Volume: 192.125
Hydrophobic surface: 374.45	Hydrophilic surface: 39.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03215398
PUBCHEM-ZINC05159594