MMsINC Database Search


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MMsINC code: MMs01445210

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2cc(ccc2)C)ccc1C

InChI:

InChI=1/C17H16FNO3/c1-11-4-3-5-13(8-11)17(21)22-10-16(20)19-14-7-6-12(2)15(18)9-14/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3088 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.69241	SlogP: 3.23804	Reactive groups: 0

Topological Properties
Globularity: 0.0116984	Sterimol/B1: 2.5547	Sterimol/B2: 2.84877	Sterimol/B3: 3.65387
Sterimol/B4: 4.97018	Sterimol/L: 18.9675

Surface and Volume Properties
Accessible surface: 570.944	Positive charged surface: 327.316	Negative charged surface: 243.628	Volume: 284.5
Hydrophobic surface: 485.455	Hydrophilic surface: 85.489

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.