MMsINC Database Search


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MMsINC code: MMs02087754

Type: Neutral
Formula: C₁₃H₁₅FN₂O₃

SMILES:

Fc1cc(NC(=O)CC(NCC=C)C(O)=O)ccc1

InChI:

InChI=1/C13H15FN2O3/c1-2-6-15-11(13(18)19)8-12(17)16-10-5-3-4-9(14)7-10/h2-5,7,11,15H,1,6,8H2,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4314 kcal/mol

Physical Properties
Molecular Weight: 266.272 g/mol	logS: -2.02288	SlogP: 1.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0786445	Sterimol/B1: 2.39313	Sterimol/B2: 2.77936	Sterimol/B3: 4.13619
Sterimol/B4: 7.90022	Sterimol/L: 14.1723

Surface and Volume Properties
Accessible surface: 504.127	Positive charged surface: 297.391	Negative charged surface: 206.736	Volume: 244
Hydrophobic surface: 318.061	Hydrophilic surface: 186.066

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.