MMsINC Database Search


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

MMsINC code: MMs00023765

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1cc(ccc1OC)C(OCC)=O

InChI:

InChI=1/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3535 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.19458	SlogP: 1.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0207509	Sterimol/B1: 2.375	Sterimol/B2: 2.37672	Sterimol/B3: 3.56066
Sterimol/B4: 5.99477	Sterimol/L: 13.9626

Surface and Volume Properties
Accessible surface: 442.565	Positive charged surface: 335.897	Negative charged surface: 106.668	Volume: 205
Hydrophobic surface: 364.792	Hydrophilic surface: 77.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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.