MMsINC Database Search


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MMsINC code: MMs02195617

Type: Neutral
Formula: C₁₈H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc2[nH]c(nc2cc1)C1=Cc2cc(OC)ccc2OC1=O

InChI:

InChI=1/C18H11F3N2O3/c1-25-11-3-5-15-9(6-11)7-12(17(24)26-15)16-22-13-4-2-10(18(19,20)21)8-14(13)23-16/h2-8H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0001 kcal/mol

Physical Properties
Molecular Weight: 360.291 g/mol	logS: -5.90694	SlogP: 4.3614	Reactive groups: 0

Topological Properties
Globularity: 0.00614734	Sterimol/B1: 2.54017	Sterimol/B2: 2.72232	Sterimol/B3: 3.35896
Sterimol/B4: 5.59898	Sterimol/L: 18.8383

Surface and Volume Properties
Accessible surface: 568.583	Positive charged surface: 286.331	Negative charged surface: 282.253	Volume: 292.875
Hydrophobic surface: 366.03	Hydrophilic surface: 202.553

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.