MMsINC Database Search


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MMsINC code: MMs02087785

Type: Neutral
Formula: C₁₃H₁₄F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)CC(NCC=C)C(O)=O

InChI:

InChI=1/C13H14F2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h2-4,6,11,16H,1,5,7H2,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7251 kcal/mol

Physical Properties
Molecular Weight: 284.262 g/mol	logS: -2.31786	SlogP: 1.5222	Reactive groups: 0

Topological Properties
Globularity: 0.0789855	Sterimol/B1: 2.38828	Sterimol/B2: 2.97604	Sterimol/B3: 4.12224
Sterimol/B4: 7.88728	Sterimol/L: 14.3033

Surface and Volume Properties
Accessible surface: 511.161	Positive charged surface: 288.94	Negative charged surface: 222.222	Volume: 247.25
Hydrophobic surface: 328.149	Hydrophilic surface: 183.012

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.