MMsINC Database Search


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

PEPTECH-ZINC02385932

MMsINC code: MMs02616404

Type: Ionized
Formula: C₂₅H₂₁FNO₄-

SMILES:

Fc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.444 g/mol	logS: -6.3552	SlogP: 3.41547	Reactive groups: 0

Topological Properties
Globularity: 0.0860634	Sterimol/B1: 3.27596	Sterimol/B2: 4.17839	Sterimol/B3: 4.26588
Sterimol/B4: 8.52119	Sterimol/L: 16.7924

Surface and Volume Properties
Accessible surface: 693.797	Positive charged surface: 356.046	Negative charged surface: 328.343	Volume: 394.75
Hydrophobic surface: 573.765	Hydrophilic surface: 120.032

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: 1

search links for this molecule:

Parent related molecule:

MMs02616403
PEPTECH-ZINC02385932