MMsINC Database Search


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MMsINC code: MMs02486502

Type: Neutral
Formula: C₁₂H₂₁NO₆

SMILES:

O1C(C)C(OC(=O)C)C(N(C)C)C(OC(=O)C)C1O

InChI:

InChI=1/C12H21NO6/c1-6-10(18-7(2)14)9(13(4)5)11(12(16)17-6)19-8(3)15/h6,9-12,16H,1-5H3/t6-,9-,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4758 kcal/mol

Physical Properties
Molecular Weight: 275.301 g/mol	logS: -0.61637	SlogP: -0.4829	Reactive groups: 0

Topological Properties
Globularity: 0.279463	Sterimol/B1: 2.57218	Sterimol/B2: 2.93339	Sterimol/B3: 5.23858
Sterimol/B4: 7.24238	Sterimol/L: 12.7336

Surface and Volume Properties
Accessible surface: 486.076	Positive charged surface: 348.728	Negative charged surface: 137.348	Volume: 255.25
Hydrophobic surface: 351.128	Hydrophilic surface: 134.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.