MMsINC Database Search


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

MMsINC code: MMs00627746

Type: Ionized
Formula: C₁₂H₁₀NO₅-

SMILES:

O(C(=O)c1cc(NC(=O)\C=C/C(=O)[O-])ccc1)C

InChI:

InChI=1/C12H11NO5/c1-18-12(17)8-3-2-4-9(7-8)13-10(14)5-6-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/p-1/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0597 kcal/mol

Physical Properties
Molecular Weight: 248.214 g/mol	logS: -2.73081	SlogP: -0.2822	Reactive groups: 0

Topological Properties
Globularity: 0.00448711	Sterimol/B1: 2.38212	Sterimol/B2: 2.38892	Sterimol/B3: 3.39998
Sterimol/B4: 5.73504	Sterimol/L: 15.5671

Surface and Volume Properties
Accessible surface: 456.371	Positive charged surface: 252.6	Negative charged surface: 203.771	Volume: 221.125
Hydrophobic surface: 279.57	Hydrophilic surface: 176.801

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:

MMs00627745
CHEMBRIDGE-ZINC00472864