MMsINC Database Search


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MMsINC code: MMs03079055

Type: Neutral
Formula: C₁₂H₂₂N₂O₇

SMILES:

O1C(CO)C(O)C(O)C(=O)C1NCCCCC(N)C(O)=O

InChI:

InChI=1/C12H22N2O7/c13-6(12(19)20)3-1-2-4-14-11-10(18)9(17)8(16)7(5-15)21-11/h6-9,11,14-17H,1-5,13H2,(H,19,20)/t6-,7-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1529 kcal/mol

Physical Properties
Molecular Weight: 306.315 g/mol	logS: 0.45407	SlogP: -2.8337	Reactive groups: 0

Topological Properties
Globularity: 0.0387685	Sterimol/B1: 2.71229	Sterimol/B2: 3.66371	Sterimol/B3: 4.81148
Sterimol/B4: 5.47501	Sterimol/L: 16.6596

Surface and Volume Properties
Accessible surface: 565.37	Positive charged surface: 413.566	Negative charged surface: 151.804	Volume: 271.875
Hydrophobic surface: 230.044	Hydrophilic surface: 335.326

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.