MMsINC Database Search


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

MMsINC code: MMs03410445

Type: Ionized
Formula: C₁₅H₃₀NO₄+

SMILES:

OC1C(O)C(O)C[NH+](CCCC2CCCCC2)C1CO

InChI:

InChI=1/C15H29NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h11-15,17-20H,1-10H2/p+1/t12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3609 kcal/mol

Physical Properties
Molecular Weight: 288.408 g/mol	logS: -2.32098	SlogP: -1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0814984	Sterimol/B1: 3.38642	Sterimol/B2: 4.45902	Sterimol/B3: 4.59932
Sterimol/B4: 4.83618	Sterimol/L: 16.0145

Surface and Volume Properties
Accessible surface: 546.983	Positive charged surface: 455.906	Negative charged surface: 91.0763	Volume: 297.375
Hydrophobic surface: 380.058	Hydrophilic surface: 166.925

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

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:

MMs03410444
PUBCHEM-ZINC05840346