MMsINC Database Search


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MMsINC code: MMs00673361

Type: Neutral
Formula: C₂₀H₁₄F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1Oc1cc2OC(=O)C3=C(CCCC3)c2cc1

InChI:

InChI=1/C20H14F3NO5/c21-20(22,23)16-9-11(24(26)27)5-8-17(16)28-12-6-7-14-13-3-1-2-4-15(13)19(25)29-18(14)10-12/h5-10H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.275 kcal/mol

Physical Properties
Molecular Weight: 405.328 g/mol	logS: -7.67624	SlogP: 5.964	Reactive groups: 0

Topological Properties
Globularity: 0.0890911	Sterimol/B1: 3.59372	Sterimol/B2: 3.76823	Sterimol/B3: 5.19408
Sterimol/B4: 6.26944	Sterimol/L: 17.3585

Surface and Volume Properties
Accessible surface: 598.544	Positive charged surface: 265.719	Negative charged surface: 332.826	Volume: 325.5
Hydrophobic surface: 360.797	Hydrophilic surface: 237.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.