MMsINC Database Search


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MMsINC code: MMs02197037

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H16FNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3179 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.06353	SlogP: 2.33977	Reactive groups: 0

Topological Properties
Globularity: 0.142099	Sterimol/B1: 2.13359	Sterimol/B2: 3.43464	Sterimol/B3: 3.96928
Sterimol/B4: 10.7229	Sterimol/L: 13.7532

Surface and Volume Properties
Accessible surface: 540.559	Positive charged surface: 313.354	Negative charged surface: 227.206	Volume: 281.625
Hydrophobic surface: 480.144	Hydrophilic surface: 60.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.