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COMGENEX-ZINC06712494

MMsINC code: MMs01191906

Type: Ionized
Formula: C₂₄H₁₈FN₂O₄-

SMILES:

Fc1cc(ccc1)C(CC(=O)[O-])c1c2cc([N+](=O)[O-])ccc2n(c1)Cc1cccc
c1

InChI:

InChI=1/C24H19FN2O4/c25-18-8-4-7-17(11-18)20(13-24(28)29)22-15-26(14-16-5-2-1-3-6-16)23-10-9-19(27(30)31)12-21(22)23/h1-12,15,20H,13-14H2,(H,28,29)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4661 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.416 g/mol	logS: -6.2376	SlogP: 4.2752	Reactive groups: 0

Topological Properties
Globularity: 0.194978	Sterimol/B1: 3.34235	Sterimol/B2: 3.9561	Sterimol/B3: 4.88745
Sterimol/B4: 10.2233	Sterimol/L: 15.2164

Surface and Volume Properties
Accessible surface: 651.395	Positive charged surface: 293.586	Negative charged surface: 355.026	Volume: 380.875
Hydrophobic surface: 470.153	Hydrophilic surface: 181.242

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:

MMs01191905
COMGENEX-ZINC06712494