MMsINC Database Search


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

MMsINC code: MMs03914890

Type: Neutral
Formula: C₁₂H₂₂O₃

SMILES:

O(C(=O)C(\C=C\C(O)CCCCC)C)C

InChI:

InChI=1/C12H22O3/c1-4-5-6-7-11(13)9-8-10(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3/b9-8+/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2563 kcal/mol

Physical Properties
Molecular Weight: 214.305 g/mol	logS: -2.46032	SlogP: 2.2929	Reactive groups: 0

Topological Properties
Globularity: 0.0431813	Sterimol/B1: 2.91782	Sterimol/B2: 3.49667	Sterimol/B3: 3.50735
Sterimol/B4: 5.35626	Sterimol/L: 16.6471

Surface and Volume Properties
Accessible surface: 503.734	Positive charged surface: 391.591	Negative charged surface: 112.143	Volume: 235.625
Hydrophobic surface: 380.855	Hydrophilic surface: 122.879

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

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.