MMsINC Database Search


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

PUBCHEM-ZINC01216051

MMsINC code: MMs02789279

Type: Ionized
Formula: C₂₂H₁₇N₂O₅-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H18N2O5/c25-20(14-29-17-9-2-1-3-10-17)24-19-12-5-4-11-18(19)21(26)23-16-8-6-7-15(13-16)22(27)28/h1-13H,14H2,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.387 g/mol	logS: -5.63153	SlogP: 2.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0152048	Sterimol/B1: 2.65771	Sterimol/B2: 2.94102	Sterimol/B3: 5.90886
Sterimol/B4: 9.12962	Sterimol/L: 16.8066

Surface and Volume Properties
Accessible surface: 656.538	Positive charged surface: 331.466	Negative charged surface: 325.072	Volume: 361.875
Hydrophobic surface: 499.054	Hydrophilic surface: 157.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02789278
PUBCHEM-ZINC01216051