MMsINC Database Search


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MMsINC code: MMs00540843

Type: Neutral
Formula: C₁₃H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C13H19NO6/c1-19-8-4-2-7(3-5-8)14-13-11(18)10(17)12(20-13)9(16)6-15/h2-5,9-18H,6H2,1H3/t9-,10+,11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.846 kcal/mol

Physical Properties
Molecular Weight: 285.296 g/mol	logS: -0.59377	SlogP: -1.093	Reactive groups: 0

Topological Properties
Globularity: 0.121717	Sterimol/B1: 2.3339	Sterimol/B2: 4.6879	Sterimol/B3: 5.24033
Sterimol/B4: 5.35311	Sterimol/L: 14.5979

Surface and Volume Properties
Accessible surface: 519.943	Positive charged surface: 387.885	Negative charged surface: 132.058	Volume: 259.375
Hydrophobic surface: 330.817	Hydrophilic surface: 189.126

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.