MMsINC Database Search


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MMsINC code: MMs00990055

Type: Neutral
Formula: C₁₉H₂₅NO₈

SMILES:

O(C(=O)c1nc(ccc1)C(OCC(C(OCC)=O)C)=O)CC(C(OCC)=O)C

InChI:

InChI=1/C19H25NO8/c1-5-25-16(21)12(3)10-27-18(23)14-8-7-9-15(20-14)19(24)28-11-13(4)17(22)26-6-2/h7-9,12-13H,5-6,10-11H2,1-4H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3895 kcal/mol

Physical Properties
Molecular Weight: 395.408 g/mol	logS: -2.83418	SlogP: 1.7936	Reactive groups: 0

Topological Properties
Globularity: 0.0328409	Sterimol/B1: 1.969	Sterimol/B2: 2.43444	Sterimol/B3: 3.849
Sterimol/B4: 13.1708	Sterimol/L: 16.8794

Surface and Volume Properties
Accessible surface: 727.36	Positive charged surface: 489.313	Negative charged surface: 238.047	Volume: 371.75
Hydrophobic surface: 482.235	Hydrophilic surface: 245.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.