MMsINC Database Search


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MMsINC code: MMs01455174

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1cccc(C)c1O)C

InChI:

InChI=1/C18H18FNO4/c1-11-4-3-5-15(17(11)22)18(23)24-10-16(21)20-12(2)13-6-8-14(19)9-7-13/h3-9,12,22H,10H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4751 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.12779	SlogP: 2.96942	Reactive groups: 0

Topological Properties
Globularity: 0.0325013	Sterimol/B1: 3.2164	Sterimol/B2: 3.53071	Sterimol/B3: 3.92708
Sterimol/B4: 5.47405	Sterimol/L: 19.3666

Surface and Volume Properties
Accessible surface: 600.98	Positive charged surface: 348.08	Negative charged surface: 252.9	Volume: 310.625
Hydrophobic surface: 474.311	Hydrophilic surface: 126.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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.