MMsINC Database Search


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MMsINC code: MMs02469596

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

O1C(COC(=O)C)C(OC(=O)C)/C(=N/O)/CC1c1ccccc1

InChI:

InChI=1/C16H19NO6/c1-10(18)21-9-15-16(22-11(2)19)13(17-20)8-14(23-15)12-6-4-3-5-7-12/h3-7,14-16,20H,8-9H2,1-2H3/b17-13-/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6841 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -2.50947	SlogP: 1.9371	Reactive groups: 0

Topological Properties
Globularity: 0.120343	Sterimol/B1: 2.09888	Sterimol/B2: 3.25545	Sterimol/B3: 4.0479
Sterimol/B4: 9.12436	Sterimol/L: 15.3952

Surface and Volume Properties
Accessible surface: 568.671	Positive charged surface: 344.675	Negative charged surface: 223.996	Volume: 295.75
Hydrophobic surface: 428.866	Hydrophilic surface: 139.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.