MMsINC Database Search


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MMsINC code: MMs00879837

Type: Neutral
Formula: C₁₃H₂₇NO₂

SMILES:

O(CC(O)CN1CCCCC1)CCCCC

InChI:

InChI=1/C13H27NO2/c1-2-3-7-10-16-12-13(15)11-14-8-5-4-6-9-14/h13,15H,2-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2127 kcal/mol

Physical Properties
Molecular Weight: 229.364 g/mol	logS: -1.7421	SlogP: 2.04	Reactive groups: 0

Topological Properties
Globularity: 0.032344	Sterimol/B1: 2.84394	Sterimol/B2: 3.67492	Sterimol/B3: 3.8677
Sterimol/B4: 3.95666	Sterimol/L: 18.2822

Surface and Volume Properties
Accessible surface: 530.834	Positive charged surface: 444.668	Negative charged surface: 86.1656	Volume: 259.25
Hydrophobic surface: 458.839	Hydrophilic surface: 71.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00879838
CHEMDIV-ZINC02476682