MMsINC Database Search


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MMsINC code: MMs03471623

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)=48.2905 kcal/mol

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

Topological Properties
Globularity: 0.201262	Sterimol/B1: 2.36344	Sterimol/B2: 4.62775	Sterimol/B3: 5.59844
Sterimol/B4: 6.19452	Sterimol/L: 14.543

Surface and Volume Properties
Accessible surface: 541.281	Positive charged surface: 298.305	Negative charged surface: 242.976	Volume: 312.75
Hydrophobic surface: 308.704	Hydrophilic surface: 232.577

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