MMsINC Database Search


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MMsINC code: MMs03546666

Type: Neutral
Formula: C₁₆H₁₉NO₇

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)C1C(O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15+,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.069 kcal/mol

Physical Properties
Molecular Weight: 337.328 g/mol	logS: -1.25412	SlogP: -1.55973	Reactive groups: 1

Topological Properties
Globularity: 0.0798531	Sterimol/B1: 2.54857	Sterimol/B2: 3.16764	Sterimol/B3: 4.19705
Sterimol/B4: 6.99821	Sterimol/L: 15.096

Surface and Volume Properties
Accessible surface: 550.17	Positive charged surface: 360.12	Negative charged surface: 186.44	Volume: 294.125
Hydrophobic surface: 294.116	Hydrophilic surface: 256.054

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.