MMsINC Database Search


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MMsINC code: MMs01719429

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(C)c1ccc(cc1COC(=O)c1[nH]c(C)c(C(O)C)c1C)C(=O)C

InChI:

InChI=1/C19H23NO5/c1-10-17(13(4)22)11(2)20-18(10)19(23)25-9-15-8-14(12(3)21)6-7-16(15)24-5/h6-8,13,20,22H,9H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0232 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.06539	SlogP: 3.61494	Reactive groups: 0

Topological Properties
Globularity: 0.0206511	Sterimol/B1: 2.80022	Sterimol/B2: 3.14399	Sterimol/B3: 3.54165
Sterimol/B4: 8.57027	Sterimol/L: 16.5212

Surface and Volume Properties
Accessible surface: 625.59	Positive charged surface: 413.717	Negative charged surface: 211.873	Volume: 336.5
Hydrophobic surface: 461.921	Hydrophilic surface: 163.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.