MMsINC Database Search


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

MMsINC code: MMs02179275

Type: Ionized
Formula: C₁₆H₂₇O₄-

SMILES:

O1C(C)(C)C(CCC1(C(O)C1CCCCC1)C)C(=O)[O-]

InChI:

InChI=1/C16H28O4/c1-15(2)12(14(18)19)9-10-16(3,20-15)13(17)11-7-5-4-6-8-11/h11-13,17H,4-10H2,1-3H3,(H,18,19)/p-1/t12-,13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4019 kcal/mol

Physical Properties
Molecular Weight: 283.388 g/mol	logS: -3.25179	SlogP: 1.6414	Reactive groups: 0

Topological Properties
Globularity: 0.147493	Sterimol/B1: 2.33355	Sterimol/B2: 2.99456	Sterimol/B3: 5.02732
Sterimol/B4: 5.77338	Sterimol/L: 14.0287

Surface and Volume Properties
Accessible surface: 492.172	Positive charged surface: 346.1	Negative charged surface: 146.072	Volume: 290.5
Hydrophobic surface: 361.199	Hydrophilic surface: 130.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02179274
MDPI-ZINC03845884