MMsINC Database Search


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MMsINC code: MMs03471622

Type: Ionized
Formula: C₁₇H₁₈NO₇-

SMILES:

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

InChI:

InChI=1/C17H19NO7/c1-9(13-15(22)24-17(2,3)25-16(13)23)18-12(14(20)21)8-10-4-6-11(19)7-5-10/h4-7,12-13,19H,8H2,1-3H3,(H,20,21)/p-1/b18-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.45 kcal/mol

Physical Properties
Molecular Weight: 348.331 g/mol	logS: -3.17977	SlogP: -0.03363	Reactive groups: 0

Topological Properties
Globularity: 0.221079	Sterimol/B1: 2.0461	Sterimol/B2: 3.03464	Sterimol/B3: 6.62708
Sterimol/B4: 6.9474	Sterimol/L: 13.9909

Surface and Volume Properties
Accessible surface: 558.551	Positive charged surface: 308.806	Negative charged surface: 249.745	Volume: 312.125
Hydrophobic surface: 327.486	Hydrophilic surface: 231.065

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:

MMs03471620
PUBCHEM-ZINC05976155