MMsINC Database Search


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

MMsINC code: MMs02852887

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O1C(OCC1CO)(CC)c1ccc(OC)cc1

InChI:

InChI=1/C13H18O4/c1-3-13(16-9-12(8-14)17-13)10-4-6-11(15-2)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8095 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.22534	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.121025	Sterimol/B1: 2.35572	Sterimol/B2: 2.89259	Sterimol/B3: 4.6661
Sterimol/B4: 6.99171	Sterimol/L: 14.1587

Surface and Volume Properties
Accessible surface: 466.096	Positive charged surface: 359.021	Negative charged surface: 107.075	Volume: 234.875
Hydrophobic surface: 375.26	Hydrophilic surface: 90.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.