MMsINC Database Search


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MMsINC code: MMs01444573

Type: Neutral
Formula: C₂₀H₂₂FNO₅

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1cc(OCC)c(OCC)cc1)C

InChI:

InChI=1/C20H22FNO5/c1-4-25-17-11-10-14(12-18(17)26-5-2)20(24)27-13(3)19(23)22-16-9-7-6-8-15(16)21/h6-13H,4-5H2,1-3H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.886 kcal/mol

Physical Properties
Molecular Weight: 375.396 g/mol	logS: -5.14041	SlogP: 3.8071	Reactive groups: 0

Topological Properties
Globularity: 0.0417483	Sterimol/B1: 2.56458	Sterimol/B2: 3.42521	Sterimol/B3: 4.42053
Sterimol/B4: 9.2759	Sterimol/L: 18.6676

Surface and Volume Properties
Accessible surface: 689.107	Positive charged surface: 434.103	Negative charged surface: 255.004	Volume: 353.625
Hydrophobic surface: 548.144	Hydrophilic surface: 140.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.