MMsINC Database Search


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MMsINC code: MMs02303370

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O1CC[NH+](CC1)C(C(O)c1ccccc1)CCCC

InChI:

InChI=1/C16H25NO2/c1-2-3-9-15(17-10-12-19-13-11-17)16(18)14-7-5-4-6-8-14/h4-8,15-16,18H,2-3,9-13H2,1H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6351 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.8803	SlogP: 1.2894	Reactive groups: 0

Topological Properties
Globularity: 0.186229	Sterimol/B1: 2.48064	Sterimol/B2: 3.3238	Sterimol/B3: 4.16198
Sterimol/B4: 9.07209	Sterimol/L: 13.2896

Surface and Volume Properties
Accessible surface: 534.937	Positive charged surface: 408.962	Negative charged surface: 125.975	Volume: 290
Hydrophobic surface: 456.78	Hydrophilic surface: 78.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02303369
NCID-ZINC01667189