MMsINC Database Search


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MMsINC code: MMs01281991

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₄

SMILES:

FC(F)Oc1ccc(-n2c(C)c(cc2C)C(=O)COC(=O)c2ncccc2)cc1

InChI:

InChI=1/C21H18F2N2O4/c1-13-11-17(19(26)12-28-20(27)18-5-3-4-10-24-18)14(2)25(13)15-6-8-16(9-7-15)29-21(22)23/h3-11,21H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.688 kcal/mol

Physical Properties
Molecular Weight: 400.381 g/mol	logS: -3.68276	SlogP: 4.55014	Reactive groups: 0

Topological Properties
Globularity: 0.0216526	Sterimol/B1: 2.1803	Sterimol/B2: 2.95582	Sterimol/B3: 3.94852
Sterimol/B4: 7.70522	Sterimol/L: 21.6733

Surface and Volume Properties
Accessible surface: 662.617	Positive charged surface: 372.009	Negative charged surface: 290.609	Volume: 356.25
Hydrophobic surface: 478.591	Hydrophilic surface: 184.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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.