MMsINC Database Search


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

MMsINC code: MMs02460991

Type: Neutral
Formula: C₂₆H₂₅NO₇

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccc(OCCCCCC)cc2)
cc1

InChI:

InChI=1/C26H25NO7/c1-2-3-4-5-18-32-22-12-8-20(9-13-22)26(29)34-24-16-14-23(15-17-24)33-25(28)19-6-10-21(11-7-19)27(30)31/h6-17H,2-5,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.012 kcal/mol

Physical Properties
Molecular Weight: 463.486 g/mol	logS: -8.52825	SlogP: 5.9923	Reactive groups: 0

Topological Properties
Globularity: 0.0118462	Sterimol/B1: 2.63972	Sterimol/B2: 2.97935	Sterimol/B3: 4.2582
Sterimol/B4: 5.74374	Sterimol/L: 29.4698

Surface and Volume Properties
Accessible surface: 833.129	Positive charged surface: 476.186	Negative charged surface: 356.943	Volume: 435.625
Hydrophobic surface: 658.546	Hydrophilic surface: 174.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.