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MMsINC code: MMs01332482

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)CCOc1ccccc1)C

InChI:

InChI=1/C17H23NO5/c1-13-10-18(11-14(2)23-13)16(19)12-22-17(20)8-9-21-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7203 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -2.73783	SlogP: 1.6345	Reactive groups: 1

Topological Properties
Globularity: 0.0276481	Sterimol/B1: 2.22128	Sterimol/B2: 2.89375	Sterimol/B3: 4.93005
Sterimol/B4: 6.03406	Sterimol/L: 19.1203

Surface and Volume Properties
Accessible surface: 608.971	Positive charged surface: 410.994	Negative charged surface: 197.977	Volume: 314.5
Hydrophobic surface: 479.385	Hydrophilic surface: 129.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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.