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PEPTECH-ZINC02575651

MMsINC code: MMs02616790

Type: Ionized
Formula: C₂₆H₂₁F₃NO₄-

SMILES:

FC(F)(F)c1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C26H22F3NO4/c27-26(28,29)23-12-6-1-7-16(23)13-17(14-24(31)32)30-25(33)34-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,30,33)(H,31,32)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1698 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 468.451 g/mol	logS: -7.11677	SlogP: 4.60667	Reactive groups: 0

Topological Properties
Globularity: 0.142848	Sterimol/B1: 3.09905	Sterimol/B2: 3.38923	Sterimol/B3: 6.35047
Sterimol/B4: 9.69191	Sterimol/L: 15.3386

Surface and Volume Properties
Accessible surface: 689.766	Positive charged surface: 331.612	Negative charged surface: 347.911	Volume: 419
Hydrophobic surface: 487.157	Hydrophilic surface: 202.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Parent related molecule:

MMs02616789
PEPTECH-ZINC02575651