MMsINC Database Search


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MMsINC code: MMs01412399

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)COc2ccccc2)ccc1OC

InChI:

InChI=1/C18H19NO6/c1-22-15-9-8-13(10-16(15)23-2)19-17(20)11-25-18(21)12-24-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.065 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.94062	SlogP: 2.2645	Reactive groups: 1

Topological Properties
Globularity: 0.0140113	Sterimol/B1: 1.969	Sterimol/B2: 2.98473	Sterimol/B3: 3.26846
Sterimol/B4: 7.49809	Sterimol/L: 20.4238

Surface and Volume Properties
Accessible surface: 641.686	Positive charged surface: 441.153	Negative charged surface: 200.533	Volume: 322.75
Hydrophobic surface: 523.05	Hydrophilic surface: 118.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.