MMsINC Database Search


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

MMsINC code: MMs02413792

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O1C(C)C(O)C(OCc2ccccc2)C1OC

InChI:

InChI=1/C13H18O4/c1-9-11(14)12(13(15-2)17-9)16-8-10-6-4-3-5-7-10/h3-7,9,11-14H,8H2,1-2H3/t9-,11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3146 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -1.9406	SlogP: 1.5903	Reactive groups: 0

Topological Properties
Globularity: 0.130655	Sterimol/B1: 2.16656	Sterimol/B2: 3.0013	Sterimol/B3: 5.20057
Sterimol/B4: 6.6651	Sterimol/L: 13.3092

Surface and Volume Properties
Accessible surface: 488.51	Positive charged surface: 343.809	Negative charged surface: 144.701	Volume: 237.25
Hydrophobic surface: 398.872	Hydrophilic surface: 89.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.