MMsINC Database Search


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

MMsINC code: MMs02744283

Type: Ionized
Formula: C₂₄H₂₂NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-24(2,18-8-4-3-5-9-18)19-11-13-21(14-12-19)29-16-22(26)25-20-10-6-7-17(15-20)23(27)28/h3-15H,16H2,1-2H3,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.535 kcal/mol

Physical Properties
Molecular Weight: 388.443 g/mol	logS: -6.80836	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0440951	Sterimol/B1: 2.48034	Sterimol/B2: 4.20149	Sterimol/B3: 4.37238
Sterimol/B4: 7.33168	Sterimol/L: 20.2391

Surface and Volume Properties
Accessible surface: 687.892	Positive charged surface: 378.297	Negative charged surface: 309.595	Volume: 383.75
Hydrophobic surface: 517.673	Hydrophilic surface: 170.219

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:

MMs02744282
PUBCHEM-ZINC00956368