MMsINC Database Search


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MMsINC code: MMs01501068

Type: Neutral
Formula: C₁₉H₂₃NO₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C19H23NO6/c1-10-17(12(3)21)11(2)20-18(10)19(23)26-9-15(22)14-7-6-13(24-4)8-16(14)25-5/h6-8,12,20-21H,9H2,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9219 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -3.13485	SlogP: 2.83724	Reactive groups: 0

Topological Properties
Globularity: 0.0148136	Sterimol/B1: 1.969	Sterimol/B2: 2.78989	Sterimol/B3: 3.55254
Sterimol/B4: 8.55902	Sterimol/L: 19.9654

Surface and Volume Properties
Accessible surface: 648.096	Positive charged surface: 464.939	Negative charged surface: 183.157	Volume: 345.125
Hydrophobic surface: 477.311	Hydrophilic surface: 170.785

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