MMsINC Database Search


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MMsINC code: MMs02203578

Type: Neutral
Formula: C₁₂H₂₃NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCCC

InChI:

InChI=1/C12H23NO6/c1-3-4-5-18-12-9(13-7(2)15)11(17)10(16)8(6-14)19-12/h8-12,14,16-17H,3-6H2,1-2H3,(H,13,15)/t8-,9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1334 kcal/mol

Physical Properties
Molecular Weight: 277.317 g/mol	logS: -0.5219	SlogP: -1.2532	Reactive groups: 0

Topological Properties
Globularity: 0.0747195	Sterimol/B1: 3.02259	Sterimol/B2: 3.26844	Sterimol/B3: 5.05924
Sterimol/B4: 7.70186	Sterimol/L: 13.7233

Surface and Volume Properties
Accessible surface: 527.681	Positive charged surface: 398.973	Negative charged surface: 128.708	Volume: 263.75
Hydrophobic surface: 330.914	Hydrophilic surface: 196.767

Pharmacophoric Properties
Hydrogen bond donors: 4	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.