MMsINC Database Search


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MMsINC code: MMs01371407

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1cc(C)c(NC(=O)CCNC(=O)C)cc1

InChI:

InChI=1/C12H15FN2O2/c1-8-7-10(13)3-4-11(8)15-12(17)5-6-14-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.392 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -2.10427	SlogP: 1.59882	Reactive groups: 0

Topological Properties
Globularity: 0.0178595	Sterimol/B1: 1.969	Sterimol/B2: 2.54786	Sterimol/B3: 2.93322
Sterimol/B4: 6.81459	Sterimol/L: 15.8121

Surface and Volume Properties
Accessible surface: 474.691	Positive charged surface: 289.962	Negative charged surface: 184.729	Volume: 226.75
Hydrophobic surface: 385.453	Hydrophilic surface: 89.238

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.