MMsINC Database Search


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MMsINC code: MMs01418274

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O1c2cc(NC(=O)C(OC(=O)c3cc(OC)cc(OC)c3)C)ccc2OC1

InChI:

InChI=1/C19H19NO7/c1-11(18(21)20-13-4-5-16-17(8-13)26-10-25-16)27-19(22)12-6-14(23-2)9-15(7-12)24-3/h4-9,11H,10H2,1-3H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.406 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -4.14611	SlogP: 2.6165	Reactive groups: 0

Topological Properties
Globularity: 0.039873	Sterimol/B1: 2.16842	Sterimol/B2: 2.31382	Sterimol/B3: 5.25625
Sterimol/B4: 7.96813	Sterimol/L: 20.3186

Surface and Volume Properties
Accessible surface: 647.461	Positive charged surface: 450.452	Negative charged surface: 197.009	Volume: 336.375
Hydrophobic surface: 483.893	Hydrophilic surface: 163.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.