MMsINC Database Search


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MMsINC code: MMs01411486

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccccc1NC(=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H18FNO3/c1-12(2)13-7-9-14(10-8-13)18(22)23-11-17(21)20-16-6-4-3-5-15(16)19/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)=86.0556 kcal/mol

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

Topological Properties
Globularity: 0.0263492	Sterimol/B1: 2.41495	Sterimol/B2: 3.20747	Sterimol/B3: 4.82378
Sterimol/B4: 6.208	Sterimol/L: 18.3213

Surface and Volume Properties
Accessible surface: 584.033	Positive charged surface: 344.181	Negative charged surface: 239.852	Volume: 301
Hydrophobic surface: 464.311	Hydrophilic surface: 119.722

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.