MMsINC Database Search


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MMsINC code: MMs00658021

Type: Neutral
Formula: C₂₀H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)N1CCNC(=O)C1CC(OCc1ccccc1)=O

InChI:

InChI=1/C20H19FN2O4/c21-16-8-6-15(7-9-16)20(26)23-11-10-22-19(25)17(23)12-18(24)27-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.081 kcal/mol

Physical Properties
Molecular Weight: 370.38 g/mol	logS: -4.0994	SlogP: 2.1662	Reactive groups: 1

Topological Properties
Globularity: 0.0777677	Sterimol/B1: 3.03676	Sterimol/B2: 4.84509	Sterimol/B3: 5.50907
Sterimol/B4: 6.79066	Sterimol/L: 16.75

Surface and Volume Properties
Accessible surface: 615.087	Positive charged surface: 355.882	Negative charged surface: 259.205	Volume: 336.625
Hydrophobic surface: 495.764	Hydrophilic surface: 119.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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.