MMsINC Database Search


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MMsINC code: MMs03336360

Type: Ionized
Formula: C₁₄H₃₄N₂O₄+2

SMILES:

OC(C(O)C(O)C[NH+](CC)CC)C(O)C[NH+](CC)CC

InChI:

InChI=1/C14H32N2O4/c1-5-15(6-2)9-11(17)13(19)14(20)12(18)10-16(7-3)8-4/h11-14,17-20H,5-10H2,1-4H3/p+2/t11-,12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.854 kcal/mol

Physical Properties
Molecular Weight: 294.436 g/mol	logS: 0.16378	SlogP: -3.7206	Reactive groups: 0

Topological Properties
Globularity: 0.0924654	Sterimol/B1: 2.54255	Sterimol/B2: 2.64578	Sterimol/B3: 5.63832
Sterimol/B4: 5.71332	Sterimol/L: 16.2838

Surface and Volume Properties
Accessible surface: 593.092	Positive charged surface: 469.52	Negative charged surface: 123.572	Volume: 318.875
Hydrophobic surface: 371.389	Hydrophilic surface: 221.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 4

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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Parent related molecule:

MMs03336359
PUBCHEM-ZINC05650159