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MMsINC code: MMs02823211

Type: Ionized
Formula: C₁₇H₃₂NO₂+

SMILES:

O(C(=O)CC1CCCCC1)CCC[NH+]1CCCCC1C

InChI:

InChI=1/C17H31NO2/c1-15-8-5-6-11-18(15)12-7-13-20-17(19)14-16-9-3-2-4-10-16/h15-16H,2-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6527 kcal/mol

Physical Properties
Molecular Weight: 282.448 g/mol	logS: -3.83853	SlogP: 2.3474	Reactive groups: 1

Topological Properties
Globularity: 0.0421314	Sterimol/B1: 2.07289	Sterimol/B2: 3.70021	Sterimol/B3: 4.09037
Sterimol/B4: 6.86354	Sterimol/L: 18.7154

Surface and Volume Properties
Accessible surface: 596.563	Positive charged surface: 493.589	Negative charged surface: 102.974	Volume: 317.5
Hydrophobic surface: 531.787	Hydrophilic surface: 64.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02823210
PUBCHEM-ZINC01844550