MMsINC Database Search


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MMsINC code: MMs02446820

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.248 kcal/mol

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

Topological Properties
Globularity: 0.116326	Sterimol/B1: 3.3237	Sterimol/B2: 3.41802	Sterimol/B3: 3.63248
Sterimol/B4: 7.97426	Sterimol/L: 13.2058

Surface and Volume Properties
Accessible surface: 497.951	Positive charged surface: 320.633	Negative charged surface: 177.317	Volume: 260.5
Hydrophobic surface: 281.705	Hydrophilic surface: 216.246

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.