MMsINC Database Search


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MMsINC code: MMs03419944

Type: Ionized
Formula: C₁₆H₂₄NO₃+

SMILES:

O(C)c1ccccc1\C=C/C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C16H23NO3/c1-4-17(5-2)12-13-20-16(18)11-10-14-8-6-7-9-15(14)19-3/h6-11H,4-5,12-13H2,1-3H3/p+1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6402 kcal/mol

Physical Properties
Molecular Weight: 278.372 g/mol	logS: -2.85073	SlogP: 1.1763	Reactive groups: 0

Topological Properties
Globularity: 0.109673	Sterimol/B1: 2.24618	Sterimol/B2: 4.72156	Sterimol/B3: 5.07781
Sterimol/B4: 6.34007	Sterimol/L: 15.3442

Surface and Volume Properties
Accessible surface: 576.098	Positive charged surface: 434.722	Negative charged surface: 141.376	Volume: 298.625
Hydrophobic surface: 486.417	Hydrophilic surface: 89.681

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

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:

MMs03419943
PUBCHEM-ZINC05856520