MMsINC Database Search


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MMsINC code: MMs01439495

Type: Neutral
Formula: C₁₉H₂₀FNO₄

SMILES:

Fc1ccc(cc1)CCNC(=O)C(OC(=O)c1ccc(cc1)CO)C

InChI:

InChI=1/C19H20FNO4/c1-13(25-19(24)16-6-2-15(12-22)3-7-16)18(23)21-11-10-14-4-8-17(20)9-5-14/h2-9,13,22H,10-12H2,1H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9827 kcal/mol

Physical Properties
Molecular Weight: 345.37 g/mol	logS: -4.16176	SlogP: 2.48857	Reactive groups: 0

Topological Properties
Globularity: 0.0375158	Sterimol/B1: 2.1573	Sterimol/B2: 2.62954	Sterimol/B3: 4.64633
Sterimol/B4: 7.0402	Sterimol/L: 20.3814

Surface and Volume Properties
Accessible surface: 647.478	Positive charged surface: 381.762	Negative charged surface: 265.716	Volume: 327.875
Hydrophobic surface: 489.035	Hydrophilic surface: 158.443

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.