MMsINC Database Search


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MMsINC code: MMs02655621

Type: Neutral
Formula: C₁₄H₁₃FN₂O₃

SMILES:

Fc1ccccc1NC(=O)CCNC(=O)c1ccoc1

InChI:

InChI=1/C14H13FN2O3/c15-11-3-1-2-4-12(11)17-13(18)5-7-16-14(19)10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6601 kcal/mol

Physical Properties
Molecular Weight: 276.267 g/mol	logS: -3.30299	SlogP: 2.1773	Reactive groups: 0

Topological Properties
Globularity: 0.00923978	Sterimol/B1: 2.2657	Sterimol/B2: 2.52837	Sterimol/B3: 2.99974
Sterimol/B4: 5.48338	Sterimol/L: 18.3804

Surface and Volume Properties
Accessible surface: 510.481	Positive charged surface: 261.756	Negative charged surface: 248.724	Volume: 249.5
Hydrophobic surface: 413.316	Hydrophilic surface: 97.165

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.