MMsINC Database Search


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MMsINC code: MMs00413777

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1ccc(OC)cc1

InChI:

InChI=1/C13H19NO5/c1-7-10(15)11(16)12(17)13(19-7)14-8-3-5-9(18-2)6-4-8/h3-7,10-17H,1-2H3/t7-,10-,11+,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.033 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -1.12352	SlogP: -0.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0988311	Sterimol/B1: 2.12809	Sterimol/B2: 2.33597	Sterimol/B3: 4.91681
Sterimol/B4: 6.30411	Sterimol/L: 14.6876

Surface and Volume Properties
Accessible surface: 497.309	Positive charged surface: 349.412	Negative charged surface: 147.897	Volume: 249.125
Hydrophobic surface: 330.429	Hydrophilic surface: 166.88

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.