MMsINC Database Search


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MMsINC code: MMs01451339

Type: Neutral
Formula: C₁₉H₁₉NO₈

SMILES:

O1c2cc(NC(=O)COC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC1

InChI:

InChI=1/C19H19NO8/c1-23-15-6-11(7-16(24-2)18(15)25-3)19(22)26-9-17(21)20-12-4-5-13-14(8-12)28-10-27-13/h4-8H,9-10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.072 kcal/mol

Physical Properties
Molecular Weight: 389.36 g/mol	logS: -3.86928	SlogP: 2.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0139052	Sterimol/B1: 1.969	Sterimol/B2: 2.66391	Sterimol/B3: 3.00627
Sterimol/B4: 8.59464	Sterimol/L: 20.3535

Surface and Volume Properties
Accessible surface: 665.678	Positive charged surface: 501.768	Negative charged surface: 163.91	Volume: 346.625
Hydrophobic surface: 505.491	Hydrophilic surface: 160.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.