MMsINC Database Search


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

MMsINC code: MMs02625315

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

O(C(=O)CC(C)C)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0036 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -4.04136	SlogP: 3.7905	Reactive groups: 1

Topological Properties
Globularity: 0.130476	Sterimol/B1: 2.79431	Sterimol/B2: 3.83171	Sterimol/B3: 4.28401
Sterimol/B4: 5.11877	Sterimol/L: 13.7918

Surface and Volume Properties
Accessible surface: 482.535	Positive charged surface: 348.999	Negative charged surface: 133.536	Volume: 262.75
Hydrophobic surface: 379.101	Hydrophilic surface: 103.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.