MMsINC Database Search


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MMsINC code: MMs03297721

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C17H18N2O6/c1-23-14-7-11(8-15(24-2)16(14)25-3)17(22)19-18-9-10-4-5-12(20)13(21)6-10/h4-9,20-21H,1-3H3,(H,19,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.367 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -2.96539	SlogP: 1.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0108672	Sterimol/B1: 2.12625	Sterimol/B2: 2.41326	Sterimol/B3: 3.12344
Sterimol/B4: 9.37529	Sterimol/L: 18.9852

Surface and Volume Properties
Accessible surface: 626.114	Positive charged surface: 462.662	Negative charged surface: 163.453	Volume: 313.875
Hydrophobic surface: 436.103	Hydrophilic surface: 190.011

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.