MMsINC Database Search


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MMsINC code: MMs02395972

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

OC(C(O)C(O)C(O)C(O)CO)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)/t8-,9-,10+,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.614 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -0.39472	SlogP: -1.8723	Reactive groups: 0

Topological Properties
Globularity: 0.0522029	Sterimol/B1: 2.71899	Sterimol/B2: 4.12241	Sterimol/B3: 4.16414
Sterimol/B4: 4.24453	Sterimol/L: 17.3495

Surface and Volume Properties
Accessible surface: 521.718	Positive charged surface: 336.32	Negative charged surface: 185.399	Volume: 262.375
Hydrophobic surface: 274.401	Hydrophilic surface: 247.317

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.