MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMBRIDGE-ZINC02187865

MMsINC code: MMs00703903

Type: Ionized
Formula: C₂₅H₂₀FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C25H21FN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)(H,31,32)/p-1/b21-15-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.592 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.443 g/mol	logS: -6.42349	SlogP: 2.07397	Reactive groups: 0

Topological Properties
Globularity: 0.106551	Sterimol/B1: 3.92962	Sterimol/B2: 4.78814	Sterimol/B3: 4.85285
Sterimol/B4: 8.6679	Sterimol/L: 15.7623

Surface and Volume Properties
Accessible surface: 705.01	Positive charged surface: 354.088	Negative charged surface: 350.922	Volume: 406.75
Hydrophobic surface: 578.583	Hydrophilic surface: 126.427

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

search links for this molecule:

Parent related molecule:

MMs00703902
CHEMBRIDGE-ZINC02187865