MMsINC Database Search


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

MMsINC code: MMs03709148

Type: Ionized
Formula: C₂₀H₁₆NO₅-

SMILES:

o1c(-c2ccccc2)c(cc1CNC(=O)c1ccc(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C20H17NO5/c1-25-15-9-7-14(8-10-15)19(22)21-12-16-11-17(20(23)24)18(26-16)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4673 kcal/mol

Physical Properties
Molecular Weight: 350.35 g/mol	logS: -5.72589	SlogP: 2.5151	Reactive groups: 0

Topological Properties
Globularity: 0.129381	Sterimol/B1: 2.68669	Sterimol/B2: 4.2031	Sterimol/B3: 5.75256
Sterimol/B4: 7.33853	Sterimol/L: 16.4629

Surface and Volume Properties
Accessible surface: 626.289	Positive charged surface: 360.745	Negative charged surface: 265.544	Volume: 329.875
Hydrophobic surface: 479.237	Hydrophilic surface: 147.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03709147
PUBCHEM-ZINC06405171