MMsINC Database Search


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MMsINC code: MMs00539434

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1cc(NC(=O)C(=O)NCCCC)ccc1

InChI:

InChI=1/C12H15FN2O2/c1-2-3-7-14-11(16)12(17)15-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7796 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -3.09872	SlogP: 1.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0172984	Sterimol/B1: 2.54244	Sterimol/B2: 3.04288	Sterimol/B3: 3.63218
Sterimol/B4: 4.43541	Sterimol/L: 17.1195

Surface and Volume Properties
Accessible surface: 485.632	Positive charged surface: 303.447	Negative charged surface: 182.186	Volume: 225.75
Hydrophobic surface: 363.417	Hydrophilic surface: 122.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.