MMsINC Database Search


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

MMsINC code: MMs03092638

Type: Neutral
Formula: C₁₆H₁₇NO₇

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)/b17-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0922 kcal/mol

Physical Properties
Molecular Weight: 335.312 g/mol	logS: -2.61316	SlogP: 0.91097	Reactive groups: 0

Topological Properties
Globularity: 0.153353	Sterimol/B1: 3.13376	Sterimol/B2: 4.62733	Sterimol/B3: 6.03448
Sterimol/B4: 6.25554	Sterimol/L: 12.6921

Surface and Volume Properties
Accessible surface: 552.973	Positive charged surface: 313.511	Negative charged surface: 239.462	Volume: 294.25
Hydrophobic surface: 282.198	Hydrophilic surface: 270.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03092639
PUBCHEM-ZINC04115760