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MMsINC code: MMs01192564

Type: Neutral
Formula: C₂₃H₁₆F₂NO₃-

SMILES:

Fc1ccccc1COc1c2cc(n(c2ccc1)Cc1ccc(F)cc1)C(=O)[O-]

InChI:

InChI=1/C23H17F2NO3/c24-17-10-8-15(9-11-17)13-26-20-6-3-7-22(18(20)12-21(26)23(27)28)29-14-16-4-1-2-5-19(16)25/h1-12H,13-14H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8999 kcal/mol

Physical Properties
Molecular Weight: 392.381 g/mol	logS: -6.1277	SlogP: 4.4431	Reactive groups: 0

Topological Properties
Globularity: 0.0844137	Sterimol/B1: 3.18438	Sterimol/B2: 4.25496	Sterimol/B3: 4.74123
Sterimol/B4: 7.8091	Sterimol/L: 17.5255

Surface and Volume Properties
Accessible surface: 622.278	Positive charged surface: 295.236	Negative charged surface: 321.645	Volume: 357
Hydrophobic surface: 531.724	Hydrophilic surface: 90.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01192565
COMGENEX-ZINC06713879