MMsINC Database Search


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

MMsINC code: MMs03420272

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1C(c2ccccc2O)C1C(OCC)=O

InChI:

InChI=1/C11H12O4/c1-2-14-11(13)10-9(15-10)7-5-3-4-6-8(7)12/h3-6,9-10,12H,2H2,1H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2235 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.02335	SlogP: 1.4907	Reactive groups: 1

Topological Properties
Globularity: 0.34164	Sterimol/B1: 3.60562	Sterimol/B2: 3.75422	Sterimol/B3: 4.11485
Sterimol/B4: 6.00701	Sterimol/L: 9.82077

Surface and Volume Properties
Accessible surface: 398.525	Positive charged surface: 261.876	Negative charged surface: 136.65	Volume: 197.875
Hydrophobic surface: 284.308	Hydrophilic surface: 114.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.