MMsINC Database Search


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

CHEMBLOCK-ZINC03626821

MMsINC code: MMs00538933

Type: Ionized
Formula: C₂₂H₂₆NO₄-

SMILES:

O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO4/c1-15-5-11-18(12-6-15)27-14-20(24)23-19(13-21(25)26)16-7-9-17(10-8-16)22(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -6.00744	SlogP: 2.76432	Reactive groups: 0

Topological Properties
Globularity: 0.0550308	Sterimol/B1: 3.22518	Sterimol/B2: 3.43622	Sterimol/B3: 4.20077
Sterimol/B4: 9.4714	Sterimol/L: 19.2866

Surface and Volume Properties
Accessible surface: 679.122	Positive charged surface: 416.036	Negative charged surface: 263.086	Volume: 374.5
Hydrophobic surface: 513.356	Hydrophilic surface: 165.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00538932
CHEMBLOCK-ZINC03626821