MMsINC Database Search


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MMsINC code: MMs02332548

Type: Neutral
Formula: C₁₃H₁₉NO₆

SMILES:

O(C(=O)c1ccccc1NCC(O)C(O)C(O)CO)C

InChI:

InChI=1/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.731 kcal/mol

Physical Properties
Molecular Weight: 285.296 g/mol	logS: -0.75291	SlogP: -1.0399	Reactive groups: 0

Topological Properties
Globularity: 0.0394005	Sterimol/B1: 1.969	Sterimol/B2: 3.11103	Sterimol/B3: 3.3657
Sterimol/B4: 8.83405	Sterimol/L: 15.7466

Surface and Volume Properties
Accessible surface: 534.006	Positive charged surface: 379.508	Negative charged surface: 154.498	Volume: 261.375
Hydrophobic surface: 341.25	Hydrophilic surface: 192.756

Pharmacophoric Properties
Hydrogen bond donors: 5	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.