MMsINC Database Search


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MMsINC code: MMs01482943

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H16FNO4/c1-11(12-5-7-14(18)8-6-12)19-16(21)10-23-17(22)13-3-2-4-15(20)9-13/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1956 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -3.96732	SlogP: 2.661	Reactive groups: 0

Topological Properties
Globularity: 0.0363931	Sterimol/B1: 2.19269	Sterimol/B2: 2.66608	Sterimol/B3: 5.22111
Sterimol/B4: 5.5769	Sterimol/L: 18.7516

Surface and Volume Properties
Accessible surface: 580.525	Positive charged surface: 322.728	Negative charged surface: 257.798	Volume: 289.625
Hydrophobic surface: 431.616	Hydrophilic surface: 148.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.