MMsINC Database Search


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MMsINC code: MMs01661989

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)CC(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C17H16FNO3/c18-15-8-6-13(7-9-15)10-17(21)22-12-16(20)19-11-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8484 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.06353	SlogP: 2.49417	Reactive groups: 1

Topological Properties
Globularity: 0.0489754	Sterimol/B1: 2.24561	Sterimol/B2: 3.61931	Sterimol/B3: 3.62183
Sterimol/B4: 5.29394	Sterimol/L: 19.0727

Surface and Volume Properties
Accessible surface: 580.65	Positive charged surface: 334.91	Negative charged surface: 245.74	Volume: 285.5
Hydrophobic surface: 488.769	Hydrophilic surface: 91.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.