MMsINC Database Search


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MMsINC code: MMs01599190

Type: Neutral
Formula: C₂₀H₂₁FN₂O₆

SMILES:

Fc1ccc(NC(=O)CNC(=O)COC(=O)c2cc(OCC)c(OC)cc2)cc1

InChI:

InChI=1/C20H21FN2O6/c1-3-28-17-10-13(4-9-16(17)27-2)20(26)29-12-19(25)22-11-18(24)23-15-7-5-14(21)6-8-15/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.379 kcal/mol

Physical Properties
Molecular Weight: 404.394 g/mol	logS: -4.65856	SlogP: 2.1447	Reactive groups: 0

Topological Properties
Globularity: 0.00736022	Sterimol/B1: 2.56587	Sterimol/B2: 2.59824	Sterimol/B3: 2.90683
Sterimol/B4: 8.234	Sterimol/L: 22.7887

Surface and Volume Properties
Accessible surface: 713.543	Positive charged surface: 469.466	Negative charged surface: 244.077	Volume: 365.25
Hydrophobic surface: 536.313	Hydrophilic surface: 177.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.