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ENAMINE-ZINC05976656

MMsINC code: MMs01649289

Type: Ionized
Formula: C₂₅H₂₃FNO₂-

SMILES:

Fc1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C25H24FNO2/c1-25(2,3)17-13-16(12-15-8-4-6-10-20(15)26)23-19(14-17)22(24(28)29)18-9-5-7-11-21(18)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/p-1/b16-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1399 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.462 g/mol	logS: -7.54993	SlogP: 4.88647	Reactive groups: 0

Topological Properties
Globularity: 0.0906179	Sterimol/B1: 2.41716	Sterimol/B2: 3.12444	Sterimol/B3: 5.02117
Sterimol/B4: 8.80655	Sterimol/L: 16.0785

Surface and Volume Properties
Accessible surface: 642.83	Positive charged surface: 346.518	Negative charged surface: 290.904	Volume: 383.375
Hydrophobic surface: 510.499	Hydrophilic surface: 132.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01649288
ENAMINE-ZINC05976656