MMsINC Database Search


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MMsINC code: MMs01555945

Type: Neutral
Formula: C₂₂H₁₉FN₂O₅

SMILES:

Fc1ccc(NC(=O)CNC(=O)COC(=O)c2cc3c(cc2OC)cccc3)cc1

InChI:

InChI=1/C22H19FN2O5/c1-29-19-11-15-5-3-2-4-14(15)10-18(19)22(28)30-13-21(27)24-12-20(26)25-17-8-6-16(23)7-9-17/h2-11H,12-13H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.877 kcal/mol

Physical Properties
Molecular Weight: 410.401 g/mol	logS: -6.15885	SlogP: 2.8992	Reactive groups: 0

Topological Properties
Globularity: 0.00631797	Sterimol/B1: 2.52873	Sterimol/B2: 2.55219	Sterimol/B3: 2.93616
Sterimol/B4: 9.33061	Sterimol/L: 22.6983

Surface and Volume Properties
Accessible surface: 711.287	Positive charged surface: 431.706	Negative charged surface: 267.078	Volume: 369.875
Hydrophobic surface: 574.133	Hydrophilic surface: 137.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.