MMsINC Database Search


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MMsINC code: MMs02453528

Type: Neutral
Formula: C₁₃H₁₉NO₈

SMILES:

O1C2C(OCOC2)C(OC(=O)C)C(NC(=O)C)C1OC(=O)C

InChI:

InChI=1/C13H19NO8/c1-6(15)14-10-12(20-7(2)16)11-9(4-18-5-19-11)22-13(10)21-8(3)17/h9-13H,4-5H2,1-3H3,(H,14,15)/t9-,10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4206 kcal/mol

Physical Properties
Molecular Weight: 317.294 g/mol	logS: -0.91336	SlogP: -0.9163	Reactive groups: 0

Topological Properties
Globularity: 0.394626	Sterimol/B1: 2.11281	Sterimol/B2: 3.44509	Sterimol/B3: 6.51274
Sterimol/B4: 8.06515	Sterimol/L: 11.7555

Surface and Volume Properties
Accessible surface: 515.487	Positive charged surface: 349.55	Negative charged surface: 165.938	Volume: 274.625
Hydrophobic surface: 371.139	Hydrophilic surface: 144.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.