MMsINC Database Search


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MMsINC code: MMs00567682

Type: Neutral
Formula: C₂₀H₂₂FNO₄

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(OCC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C20H22FNO4/c1-3-25-17-11-7-14(8-12-17)18(13-19(23)26-4-2)22-20(24)15-5-9-16(21)10-6-15/h5-12,18H,3-4,13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1203 kcal/mol

Physical Properties
Molecular Weight: 359.397 g/mol	logS: -4.58878	SlogP: 3.7442	Reactive groups: 1

Topological Properties
Globularity: 0.0814114	Sterimol/B1: 2.21842	Sterimol/B2: 3.35998	Sterimol/B3: 4.14609
Sterimol/B4: 12.0943	Sterimol/L: 16.7582

Surface and Volume Properties
Accessible surface: 648.189	Positive charged surface: 399.952	Negative charged surface: 248.237	Volume: 343.375
Hydrophobic surface: 539.31	Hydrophilic surface: 108.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.