MMsINC Database Search


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MMsINC code: MMs01501679

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(cc1)C(OC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3992 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.686	SlogP: 3.6432	Reactive groups: 0

Topological Properties
Globularity: 0.026037	Sterimol/B1: 2.21315	Sterimol/B2: 3.94442	Sterimol/B3: 3.9546
Sterimol/B4: 4.89894	Sterimol/L: 18.7169

Surface and Volume Properties
Accessible surface: 561.588	Positive charged surface: 310.35	Negative charged surface: 251.238	Volume: 285.375
Hydrophobic surface: 451.885	Hydrophilic surface: 109.703

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.