MMsINC Database Search


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

MMsINC code: MMs02250253

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

Oc1ccccc1C(OCCOCC)=O

InChI:

InChI=1/C11H14O4/c1-2-14-7-8-15-11(13)9-5-3-4-6-10(9)12/h3-6,12H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9464 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.87451	SlogP: 1.5855	Reactive groups: 0

Topological Properties
Globularity: 0.0544841	Sterimol/B1: 2.46296	Sterimol/B2: 2.9418	Sterimol/B3: 4.15299
Sterimol/B4: 5.66278	Sterimol/L: 13.8961

Surface and Volume Properties
Accessible surface: 455.368	Positive charged surface: 318.191	Negative charged surface: 137.178	Volume: 204.75
Hydrophobic surface: 352.692	Hydrophilic surface: 102.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.