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MMsINC code: MMs01192003

Type: Neutral
Formula: C₂₃H₁₆F₂NO₃-

SMILES:

Fc1ccc(F)cc1Cn1c2c(cc1C(=O)[O-])c(OCc1ccccc1)ccc2

InChI:

InChI=1/C23H17F2NO3/c24-17-9-10-19(25)16(11-17)13-26-20-7-4-8-22(18(20)12-21(26)23(27)28)29-14-15-5-2-1-3-6-15/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)=71.9303 kcal/mol

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

Topological Properties
Globularity: 0.12329	Sterimol/B1: 3.81458	Sterimol/B2: 4.15126	Sterimol/B3: 4.92007
Sterimol/B4: 6.6432	Sterimol/L: 16.9971

Surface and Volume Properties
Accessible surface: 628.973	Positive charged surface: 305.459	Negative charged surface: 318.702	Volume: 357
Hydrophobic surface: 537.533	Hydrophilic surface: 91.44

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

MMs01192004
COMGENEX-ZINC06712649