MMsINC Database Search


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MMsINC code: MMs02446823

Type: Neutral
Formula: C₁₃H₁₉NO₆

SMILES:

OC(C(NC(=O)c1ccccc1)C(O)CO)C(O)CO

InChI:

InChI=1/C13H19NO6/c15-6-9(17)11(12(19)10(18)7-16)14-13(20)8-4-2-1-3-5-8/h1-5,9-12,15-19H,6-7H2,(H,14,20)/t9-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.163 kcal/mol

Physical Properties
Molecular Weight: 285.296 g/mol	logS: -0.51831	SlogP: -2.1477	Reactive groups: 0

Topological Properties
Globularity: 0.148049	Sterimol/B1: 3.24927	Sterimol/B2: 3.31357	Sterimol/B3: 3.98256
Sterimol/B4: 8.13271	Sterimol/L: 13.1014

Surface and Volume Properties
Accessible surface: 507.953	Positive charged surface: 321.112	Negative charged surface: 186.841	Volume: 258.875
Hydrophobic surface: 288.597	Hydrophilic surface: 219.356

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.