MMsINC Database Search


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MMsINC code: MMs00193223

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1C(=Nc2c(ccc(OC(=O)C)c2)C1=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H17NO7/c1-10(21)26-12-5-6-13-14(9-12)20-18(27-19(13)22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.032 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -5.01982	SlogP: 2.8864	Reactive groups: 0

Topological Properties
Globularity: 0.0172474	Sterimol/B1: 2.79653	Sterimol/B2: 3.01941	Sterimol/B3: 4.4875
Sterimol/B4: 7.38627	Sterimol/L: 18.1199

Surface and Volume Properties
Accessible surface: 629.957	Positive charged surface: 448.065	Negative charged surface: 181.892	Volume: 330.125
Hydrophobic surface: 497.795	Hydrophilic surface: 132.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.