MMsINC Database Search


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MMsINC code: MMs02446056

Type: Neutral
Formula: C₁₄H₂₈N₂O₄

SMILES:

OC(=O)C(NCCNC(CCCC)C(O)=O)CCCC

InChI:

InChI=1/C14H28N2O4/c1-3-5-7-11(13(17)18)15-9-10-16-12(14(19)20)8-6-4-2/h11-12,15-16H,3-10H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1352 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -2.23494	SlogP: 1.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0294605	Sterimol/B1: 2.71938	Sterimol/B2: 3.01236	Sterimol/B3: 4.23218
Sterimol/B4: 8.09395	Sterimol/L: 17.5208

Surface and Volume Properties
Accessible surface: 607.948	Positive charged surface: 443.42	Negative charged surface: 164.528	Volume: 299.875
Hydrophobic surface: 369.733	Hydrophilic surface: 238.215

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

MMs02446057
NCID-ZINC05179658