MMsINC Database Search


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MMsINC code: MMs01569894

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1ccccc1NC(=O)C(OC(=O)c1cc(OC)ccc1O)C

InChI:

InChI=1/C18H19NO6/c1-11(17(21)19-14-6-4-5-7-16(14)24-3)25-18(22)13-10-12(23-2)8-9-15(13)20/h4-11,20H,1-3H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.232 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.82906	SlogP: 2.5934	Reactive groups: 0

Topological Properties
Globularity: 0.0508876	Sterimol/B1: 2.18792	Sterimol/B2: 3.23176	Sterimol/B3: 5.90813
Sterimol/B4: 7.00247	Sterimol/L: 17.2796

Surface and Volume Properties
Accessible surface: 624.317	Positive charged surface: 427.478	Negative charged surface: 196.839	Volume: 321.125
Hydrophobic surface: 485.232	Hydrophilic surface: 139.085

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.