MMsINC Database Search


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

MMsINC code: MMs02160854

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(CCOC)c1ccc(\N=C\c2ccccc2O)cc1C(=O)[O-]

InChI:

InChI=1/C17H17NO5/c1-22-8-9-23-16-7-6-13(10-14(16)17(20)21)18-11-12-4-2-3-5-15(12)19/h2-7,10-11,19H,8-9H2,1H3,(H,20,21)/p-1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6812 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.37054	SlogP: 1.5315	Reactive groups: 0

Topological Properties
Globularity: 0.0562962	Sterimol/B1: 3.19536	Sterimol/B2: 3.5798	Sterimol/B3: 4.31415
Sterimol/B4: 5.12494	Sterimol/L: 19.2371

Surface and Volume Properties
Accessible surface: 573.255	Positive charged surface: 362.907	Negative charged surface: 210.348	Volume: 292.25
Hydrophobic surface: 440.826	Hydrophilic surface: 132.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02160853
MAYBRIDGE-ZINC03126691