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MMsINC code: MMs03466938

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O1C2C3N(C(CC(OC(=O)C(O)(CO)c4ccccc4)C3)C12)C

InChI:

InChI=1/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12+,13-,14+,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.851 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.25212	SlogP: 0.3336	Reactive groups: 1

Topological Properties
Globularity: 0.116719	Sterimol/B1: 3.21412	Sterimol/B2: 3.31551	Sterimol/B3: 4.58332
Sterimol/B4: 5.33219	Sterimol/L: 15.2808

Surface and Volume Properties
Accessible surface: 546.555	Positive charged surface: 379.658	Negative charged surface: 166.897	Volume: 297.75
Hydrophobic surface: 441.661	Hydrophilic surface: 104.894

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

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

MMs03466939
PUBCHEM-ZINC05967149