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MMsINC code: MMs02839550

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O(C(C[NH+](C)C)c1ccccc1)C(=O)CCCCCC

InChI:

InChI=1/C17H27NO2/c1-4-5-6-10-13-17(19)20-16(14-18(2)3)15-11-8-7-9-12-15/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8384 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -3.91012	SlogP: 2.4813	Reactive groups: 1

Topological Properties
Globularity: 0.0603437	Sterimol/B1: 3.39279	Sterimol/B2: 3.688	Sterimol/B3: 5.03864
Sterimol/B4: 5.97554	Sterimol/L: 17.6704

Surface and Volume Properties
Accessible surface: 608.202	Positive charged surface: 467.975	Negative charged surface: 140.226	Volume: 314.5
Hydrophobic surface: 526.047	Hydrophilic surface: 82.155

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

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Parent related molecule:

MMs02839549
PUBCHEM-ZINC01996580