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COMGENEX-ZINC06710665

MMsINC code: MMs01191023

Type: Ionized
Formula: C₂₄H₁₈F₂NO₂-

SMILES:

Fc1ccccc1C(CC(=O)[O-])c1c2c(n(c1)Cc1ccc(F)cc1)cccc2

InChI:

InChI=1/C24H19F2NO2/c25-17-11-9-16(10-12-17)14-27-15-21(19-6-2-4-8-23(19)27)20(13-24(28)29)18-5-1-3-7-22(18)26/h1-12,15,20H,13-14H2,(H,28,29)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4375 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.409 g/mol	logS: -5.74235	SlogP: 4.5061	Reactive groups: 0

Topological Properties
Globularity: 0.15219	Sterimol/B1: 2.69733	Sterimol/B2: 3.33206	Sterimol/B3: 5.86095
Sterimol/B4: 8.73952	Sterimol/L: 16.2552

Surface and Volume Properties
Accessible surface: 611.663	Positive charged surface: 294.134	Negative charged surface: 313.79	Volume: 365.75
Hydrophobic surface: 524.894	Hydrophilic surface: 86.769

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

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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Parent related molecule:

MMs01191022
COMGENEX-ZINC06710665