MMsINC Database Search


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MMsINC code: MMs01439536

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CCOC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)c1ccccc1C

InChI:

InChI=1/C19H23NO5/c1-5-23-18(21)16-13(3)17(20-14(16)4)19(22)25-11-10-24-15-9-7-6-8-12(15)2/h6-9,20H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.77 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.55074	SlogP: 3.35246	Reactive groups: 0

Topological Properties
Globularity: 0.0548913	Sterimol/B1: 2.71576	Sterimol/B2: 4.57621	Sterimol/B3: 4.87877
Sterimol/B4: 5.44977	Sterimol/L: 20.2218

Surface and Volume Properties
Accessible surface: 668.137	Positive charged surface: 433.81	Negative charged surface: 234.327	Volume: 338.875
Hydrophobic surface: 550.446	Hydrophilic surface: 117.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.