MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01533299

Type: Neutral
Formula: C₁₄H₂₄N₂O₅

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCCCC(O)=O

InChI:

InChI=1/C14H24N2O5/c1-14(2,3)21-13(20)16-9-5-6-10(16)12(19)15-8-4-7-11(17)18/h10H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6839 kcal/mol

Physical Properties
Molecular Weight: 300.355 g/mol	logS: -1.52005	SlogP: 1.3669	Reactive groups: 0

Topological Properties
Globularity: 0.0587051	Sterimol/B1: 2.00375	Sterimol/B2: 3.22106	Sterimol/B3: 4.77971
Sterimol/B4: 7.69986	Sterimol/L: 17.3391

Surface and Volume Properties
Accessible surface: 579.596	Positive charged surface: 421.241	Negative charged surface: 158.355	Volume: 291.25
Hydrophobic surface: 380.719	Hydrophilic surface: 198.877

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01533300
ENAMINE-ZINC04204330