MMsINC Database Search


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

PUBCHEM-ZINC06693093

MMsINC code: MMs03840815

Type: Ionized
Formula: C₂₆H₂₆NO₄-

SMILES:

O(c1ccc(cc1)C(C)(C)c1ccccc1)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C26H27NO4/c1-26(2,19-7-4-3-5-8-19)20-11-15-22(16-12-20)31-23-17-13-21(14-18-23)27-24(28)9-6-10-25(29)30/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,27,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6579 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.497 g/mol	logS: -6.7384	SlogP: 4.6635	Reactive groups: 0

Topological Properties
Globularity: 0.0350348	Sterimol/B1: 2.35485	Sterimol/B2: 2.4988	Sterimol/B3: 5.40417
Sterimol/B4: 7.20174	Sterimol/L: 24.2608

Surface and Volume Properties
Accessible surface: 743.212	Positive charged surface: 443.854	Negative charged surface: 299.358	Volume: 419
Hydrophobic surface: 575.304	Hydrophilic surface: 167.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03840814
PUBCHEM-ZINC06693093