MMsINC Database Search


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MMsINC code: MMs03387730

Type: Ionized
Formula: C₁₄H₂₀NO₃+

SMILES:

O(C)c1ccc(cc1)\C=C/C(OCC[NH+](C)C)=O

InChI:

InChI=1/C14H19NO3/c1-15(2)10-11-18-14(16)9-6-12-4-7-13(17-3)8-5-12/h4-9H,10-11H2,1-3H3/p+1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9783 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -2.19631	SlogP: 0.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0568686	Sterimol/B1: 1.969	Sterimol/B2: 3.92952	Sterimol/B3: 4.40443
Sterimol/B4: 4.91035	Sterimol/L: 16.9118

Surface and Volume Properties
Accessible surface: 531.332	Positive charged surface: 425.481	Negative charged surface: 105.851	Volume: 265.375
Hydrophobic surface: 441.029	Hydrophilic surface: 90.303

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:

MMs03387729
PUBCHEM-ZINC05792076