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PUBCHEM-ZINC05976658

MMsINC code: MMs03472105

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)=98.36 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: 0.0943792	Sterimol/B1: 2.21444	Sterimol/B2: 5.3396	Sterimol/B3: 5.56228
Sterimol/B4: 6.52165	Sterimol/L: 14.2623

Surface and Volume Properties
Accessible surface: 631.098	Positive charged surface: 342.259	Negative charged surface: 283.427	Volume: 382.25
Hydrophobic surface: 503.867	Hydrophilic surface: 127.231

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:

MMs03472104
PUBCHEM-ZINC05976658