MMsINC Database Search


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MMsINC code: MMs03169619

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(CC(O)C[NH+](CC)CC)c1ccccc1C

InChI:

InChI=1/C14H23NO2/c1-4-15(5-2)10-13(16)11-17-14-9-7-6-8-12(14)3/h6-9,13,16H,4-5,10-11H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.543 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.92111	SlogP: 0.65942	Reactive groups: 0

Topological Properties
Globularity: 0.0674347	Sterimol/B1: 2.32315	Sterimol/B2: 3.20196	Sterimol/B3: 3.96813
Sterimol/B4: 6.28723	Sterimol/L: 14.9578

Surface and Volume Properties
Accessible surface: 513.15	Positive charged surface: 375.336	Negative charged surface: 137.814	Volume: 265.5
Hydrophobic surface: 432.429	Hydrophilic surface: 80.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03169618
PUBCHEM-ZINC04775521