MMsINC Database Search


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MMsINC code: MMs01600408

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)C(OC(=O)c1[nH]c(C)c(C(O)C)c1C)C

InChI:

InChI=1/C19H23NO5/c1-10-16(12(3)21)11(2)20-17(10)19(23)25-13(4)18(22)14-6-8-15(24-5)9-7-14/h6-9,12-13,20-21H,1-5H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7497 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.41168	SlogP: 3.21714	Reactive groups: 0

Topological Properties
Globularity: 0.0354419	Sterimol/B1: 2.01854	Sterimol/B2: 2.85948	Sterimol/B3: 4.79032
Sterimol/B4: 6.9286	Sterimol/L: 19.9202

Surface and Volume Properties
Accessible surface: 618.859	Positive charged surface: 393.622	Negative charged surface: 225.237	Volume: 335
Hydrophobic surface: 443.277	Hydrophilic surface: 175.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.