MMsINC Database Search


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MMsINC code: MMs02082813

Type: Neutral
Formula: C₁₁H₁₂F₂N₂O₂

SMILES:

Fc1ccc(F)cc1NC(=O)C(=O)NCCC

InChI:

InChI=1/C11H12F2N2O2/c1-2-5-14-10(16)11(17)15-9-6-7(12)3-4-8(9)13/h3-4,6H,2,5H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3748 kcal/mol

Physical Properties
Molecular Weight: 242.225 g/mol	logS: -2.87848	SlogP: 1.4295	Reactive groups: 0

Topological Properties
Globularity: 0.0182503	Sterimol/B1: 2.66508	Sterimol/B2: 2.76863	Sterimol/B3: 4.13961
Sterimol/B4: 4.16847	Sterimol/L: 15.853

Surface and Volume Properties
Accessible surface: 446.112	Positive charged surface: 258.454	Negative charged surface: 187.658	Volume: 210.75
Hydrophobic surface: 330.971	Hydrophilic surface: 115.141

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.