MMsINC Database Search


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

MMsINC code: MMs03092641

Type: Ionized
Formula: C₁₆H₁₆NO₇-

SMILES:

O1C(=O)C(\C=N/C(Cc2ccc(O)cc2)C(=O)[O-])C(OC1(C)C)=O

InChI:

InChI=1/C16H17NO7/c1-16(2)23-14(21)11(15(22)24-16)8-17-12(13(19)20)7-9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7H2,1-2H3,(H,19,20)/p-1/b17-8-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7746 kcal/mol

Physical Properties
Molecular Weight: 334.304 g/mol	logS: -2.87361	SlogP: -0.42373	Reactive groups: 0

Topological Properties
Globularity: 0.148467	Sterimol/B1: 1.98028	Sterimol/B2: 4.35037	Sterimol/B3: 5.84886
Sterimol/B4: 6.55372	Sterimol/L: 13.9712

Surface and Volume Properties
Accessible surface: 540.487	Positive charged surface: 298.866	Negative charged surface: 241.621	Volume: 292.625
Hydrophobic surface: 284.6	Hydrophilic surface: 255.887

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

MMs03092638
PUBCHEM-ZINC04115760