MMsINC Database Search


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

MMsINC code: MMs03731884

Type: Neutral
Formula: C₁₅H₂₆O₃

SMILES:

OC1(CCCCC1)C(C(O)=O)(C)C1CCCCC1

InChI:

InChI=1/C15H26O3/c1-14(13(16)17,12-8-4-2-5-9-12)15(18)10-6-3-7-11-15/h12,18H,2-11H2,1H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.362 kcal/mol

Physical Properties
Molecular Weight: 254.37 g/mol	logS: -3.6145	SlogP: 3.3528	Reactive groups: 0

Topological Properties
Globularity: 0.216069	Sterimol/B1: 2.16859	Sterimol/B2: 3.47778	Sterimol/B3: 5.49657
Sterimol/B4: 5.50346	Sterimol/L: 12.5271

Surface and Volume Properties
Accessible surface: 445.474	Positive charged surface: 329.843	Negative charged surface: 115.631	Volume: 259.875
Hydrophobic surface: 352.346	Hydrophilic surface: 93.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03731885
PUBCHEM-ZINC06442025