MMsINC Database Search


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MMsINC code: MMs01640657

Type: Neutral
Formula: C₁₉H₁₅NO₇

SMILES:

O1c2cc(NC(=O)COC(=O)Cc3c4c(oc3)cc(O)cc4)ccc2OC1

InChI:

InChI=1/C19H15NO7/c21-13-2-3-14-11(8-24-16(14)7-13)5-19(23)25-9-18(22)20-12-1-4-15-17(6-12)27-10-26-15/h1-4,6-8,21H,5,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.337 kcal/mol

Physical Properties
Molecular Weight: 369.329 g/mol	logS: -4.86299	SlogP: 2.59147	Reactive groups: 1

Topological Properties
Globularity: 0.0327507	Sterimol/B1: 2.88249	Sterimol/B2: 3.78641	Sterimol/B3: 4.2187
Sterimol/B4: 5.60191	Sterimol/L: 21.3226

Surface and Volume Properties
Accessible surface: 625.077	Positive charged surface: 388.557	Negative charged surface: 232.928	Volume: 317.5
Hydrophobic surface: 425.701	Hydrophilic surface: 199.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.