MMsINC Database Search


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MMsINC code: MMs03861381

Type: Neutral
Formula: C₁₂H₂₄N₂O₇

SMILES:

O(C(C(NC(=O)C(=O)N)COC)C(OC)C(OC)CO)C

InChI:

InChI=1/C12H24N2O7/c1-18-6-7(14-12(17)11(13)16)9(20-3)10(21-4)8(5-15)19-2/h7-10,15H,5-6H2,1-4H3,(H2,13,16)(H,14,17)/t7-,8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.395 kcal/mol

Physical Properties
Molecular Weight: 308.331 g/mol	logS: -0.40969	SlogP: -2.3598	Reactive groups: 0

Topological Properties
Globularity: 0.18728	Sterimol/B1: 2.14954	Sterimol/B2: 3.53858	Sterimol/B3: 4.50203
Sterimol/B4: 8.68325	Sterimol/L: 12.7596

Surface and Volume Properties
Accessible surface: 542.395	Positive charged surface: 465.415	Negative charged surface: 76.9793	Volume: 289
Hydrophobic surface: 356.035	Hydrophilic surface: 186.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.