MMsINC Database Search


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MMsINC code: MMs01411328

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C18H18FNO3/c1-12(2)13-6-8-14(9-7-13)18(22)23-11-17(21)20-16-5-3-4-15(19)10-16/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9632 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.56238	SlogP: 3.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0265359	Sterimol/B1: 2.41302	Sterimol/B2: 3.18957	Sterimol/B3: 4.82641
Sterimol/B4: 6.21159	Sterimol/L: 18.5534

Surface and Volume Properties
Accessible surface: 584.157	Positive charged surface: 341.544	Negative charged surface: 242.614	Volume: 300.875
Hydrophobic surface: 462.367	Hydrophilic surface: 121.79

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.