MMsINC Database Search


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MMsINC code: MMs03273560

Type: Ionized
Formula: C₁₆H₃₄N₂O₄+2

SMILES:

O(C(=O)CCC(OCC[NH+](CC)CC)=O)CC[NH+](CC)CC

InChI:

InChI=1/C16H32N2O4/c1-5-17(6-2)11-13-21-15(19)9-10-16(20)22-14-12-18(7-3)8-4/h5-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4509 kcal/mol

Physical Properties
Molecular Weight: 318.458 g/mol	logS: -1.22656	SlogP: -1.2976	Reactive groups: 1

Topological Properties
Globularity: 0.0722413	Sterimol/B1: 2.28571	Sterimol/B2: 3.67118	Sterimol/B3: 5.22288
Sterimol/B4: 5.93398	Sterimol/L: 18.2575

Surface and Volume Properties
Accessible surface: 661.745	Positive charged surface: 525.082	Negative charged surface: 136.663	Volume: 349.125
Hydrophobic surface: 473.202	Hydrophilic surface: 188.543

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03273559
PUBCHEM-ZINC05453480