MMsINC Database Search


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

MMsINC code: MMs02312102

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O1C(OCCC1C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H18O4/c1-9-6-7-16-13(17-9)10-4-5-11(14-2)12(8-10)15-3/h4-5,8-9,13H,6-7H2,1-3H3/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1479 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.30303	SlogP: 2.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0773746	Sterimol/B1: 2.32546	Sterimol/B2: 3.41944	Sterimol/B3: 4.91267
Sterimol/B4: 6.08201	Sterimol/L: 13.7826

Surface and Volume Properties
Accessible surface: 472.011	Positive charged surface: 379.059	Negative charged surface: 92.9514	Volume: 234.625
Hydrophobic surface: 423.04	Hydrophilic surface: 48.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.