MMsINC Database Search


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MMsINC code: MMs02320344

Type: Neutral
Formula: C₁₂H₂₄N₂O₄

SMILES:

OC(=O)C(NCCNC(CCC)C(O)=O)CCC

InChI:

InChI=1/C12H24N2O4/c1-3-5-9(11(15)16)13-7-8-14-10(6-4-2)12(17)18/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.366 kcal/mol

Physical Properties
Molecular Weight: 260.334 g/mol	logS: -1.2045	SlogP: 0.6722	Reactive groups: 0

Topological Properties
Globularity: 0.086191	Sterimol/B1: 2.52935	Sterimol/B2: 2.53818	Sterimol/B3: 4.82702
Sterimol/B4: 6.80969	Sterimol/L: 15.0227

Surface and Volume Properties
Accessible surface: 548.454	Positive charged surface: 398.148	Negative charged surface: 150.306	Volume: 266.625
Hydrophobic surface: 309.067	Hydrophilic surface: 239.387

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs02320345
NCID-ZINC01687650