MMsINC Database Search


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MMsINC code: MMs02435033

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O1C2OC(OC2C(O)C1CNC(=O)c1ccccc1)(C)C

InChI:

InChI=1/C15H19NO5/c1-15(2)20-12-11(17)10(19-14(12)21-15)8-16-13(18)9-6-4-3-5-7-9/h3-7,10-12,14,17H,8H2,1-2H3,(H,16,18)/t10-,11-,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.149 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.64518	SlogP: 0.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0679617	Sterimol/B1: 2.16324	Sterimol/B2: 3.55053	Sterimol/B3: 4.76063
Sterimol/B4: 5.46217	Sterimol/L: 16.7539

Surface and Volume Properties
Accessible surface: 540.462	Positive charged surface: 340.094	Negative charged surface: 200.367	Volume: 273.25
Hydrophobic surface: 363.13	Hydrophilic surface: 177.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.