MMsINC Database Search


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MMsINC code: MMs00062127

Type: Ionized
Formula: C₁₂H₁₆FN₂O₂+

SMILES:

Fc1ccccc1NC(=O)C[NH+]1CCOCC1

InChI:

InChI=1/C12H15FN2O2/c13-10-3-1-2-4-11(10)14-12(16)9-15-5-7-17-8-6-15/h1-4H,5-9H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2666 kcal/mol

Physical Properties
Molecular Weight: 239.27 g/mol	logS: -2.04693	SlogP: -0.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0598185	Sterimol/B1: 2.4851	Sterimol/B2: 2.62601	Sterimol/B3: 3.96487
Sterimol/B4: 5.27823	Sterimol/L: 14.9747

Surface and Volume Properties
Accessible surface: 457.168	Positive charged surface: 324.794	Negative charged surface: 132.374	Volume: 227.125
Hydrophobic surface: 386.93	Hydrophilic surface: 70.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00062126
ASINEX-ZINC00038232