MMsINC Database Search


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MMsINC code: MMs01458944

Type: Neutral
Formula: C₂₁H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C21H18FNO3/c1-3-17-13(2)20(16-6-4-5-7-18(16)23-17)21(25)26-12-19(24)14-8-10-15(22)11-9-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3111 kcal/mol

Physical Properties
Molecular Weight: 351.377 g/mol	logS: -5.42501	SlogP: 4.28439	Reactive groups: 0

Topological Properties
Globularity: 0.070875	Sterimol/B1: 2.41053	Sterimol/B2: 2.87661	Sterimol/B3: 5.07541
Sterimol/B4: 9.0545	Sterimol/L: 17.1188

Surface and Volume Properties
Accessible surface: 616.812	Positive charged surface: 320.657	Negative charged surface: 289.955	Volume: 329.875
Hydrophobic surface: 514.05	Hydrophilic surface: 102.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.