MMsINC Database Search


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MMsINC code: MMs00650454

Type: Neutral
Formula: C₂₀H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)C1CC(=O)N(C1)c1cc(ccc1)C

InChI:

InChI=1/C20H18FNO4/c1-13-3-2-4-17(9-13)22-11-15(10-19(22)24)20(25)26-12-18(23)14-5-7-16(21)8-6-14/h2-9,15H,10-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8837 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -4.54454	SlogP: 2.91312	Reactive groups: 0

Topological Properties
Globularity: 0.0160685	Sterimol/B1: 2.2967	Sterimol/B2: 2.84739	Sterimol/B3: 3.95445
Sterimol/B4: 5.71958	Sterimol/L: 20.9066

Surface and Volume Properties
Accessible surface: 621.361	Positive charged surface: 342.452	Negative charged surface: 278.909	Volume: 328.25
Hydrophobic surface: 517.21	Hydrophilic surface: 104.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.