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MMsINC code: MMs03076345

Type: Neutral
Formula: C₁₃H₂₅NO₅

SMILES:

OC1C(O)C(O)CN(CCCCCC(OC)=O)C1C

InChI:

InChI=1/C13H25NO5/c1-9-12(17)13(18)10(15)8-14(9)7-5-3-4-6-11(16)19-2/h9-10,12-13,15,17-18H,3-8H2,1-2H3/t9-,10+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5453 kcal/mol

Physical Properties
Molecular Weight: 275.345 g/mol	logS: -0.25226	SlogP: -0.4934	Reactive groups: 1

Topological Properties
Globularity: 0.0442077	Sterimol/B1: 2.10682	Sterimol/B2: 3.33393	Sterimol/B3: 3.40959
Sterimol/B4: 7.46831	Sterimol/L: 17.7764

Surface and Volume Properties
Accessible surface: 543.722	Positive charged surface: 438.99	Negative charged surface: 104.732	Volume: 272
Hydrophobic surface: 360.33	Hydrophilic surface: 183.392

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03076346
PUBCHEM-ZINC03794108