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IBS-ZINC02396719

MMsINC code: MMs01850504

Type: Ionized
Formula: C₂₅H₁₈FN₂O₃-

SMILES:

Fc1cc2c([nH]c(C(=O)[O-])c2NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C25H19FN2O3/c26-17-11-12-20-18(13-17)21(22(27-20)24(30)31)28-23(29)19-14-25(19,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,19,27H,14H2,(H,28,29)(H,30,31)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1061 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.428 g/mol	logS: -6.0081	SlogP: 3.6152	Reactive groups: 0

Topological Properties
Globularity: 0.173701	Sterimol/B1: 2.36421	Sterimol/B2: 3.31477	Sterimol/B3: 7.10984
Sterimol/B4: 8.26738	Sterimol/L: 16.9009

Surface and Volume Properties
Accessible surface: 636.69	Positive charged surface: 312.443	Negative charged surface: 320.221	Volume: 384.5
Hydrophobic surface: 513.42	Hydrophilic surface: 123.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01850503
IBS-ZINC02396719