MMsINC Database Search


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MMsINC code: MMs01492884

Type: Neutral
Formula: C₁₇H₁₇NO₇

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H17NO7/c1-23-11-4-6-13(15(8-11)24-2)18-16(21)9-25-17(22)12-5-3-10(19)7-14(12)20/h3-8,19-20H,9H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.117 kcal/mol

Physical Properties
Molecular Weight: 347.323 g/mol	logS: -3.1399	SlogP: 1.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0172148	Sterimol/B1: 1.969	Sterimol/B2: 2.62051	Sterimol/B3: 3.39242
Sterimol/B4: 8.68496	Sterimol/L: 18.2153

Surface and Volume Properties
Accessible surface: 609.555	Positive charged surface: 433.689	Negative charged surface: 175.866	Volume: 308.875
Hydrophobic surface: 425.925	Hydrophilic surface: 183.63

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.