MMsINC Database Search


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

MMsINC code: MMs03007534

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(CC(OCC)=O)c1cccc(O)c1C(=O)C

InChI:

InChI=1/C12H14O5/c1-3-16-11(15)7-17-10-6-4-5-9(14)12(10)8(2)13/h4-6,14H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8432 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.12096	SlogP: 1.5367	Reactive groups: 1

Topological Properties
Globularity: 0.0335407	Sterimol/B1: 3.04996	Sterimol/B2: 3.40917	Sterimol/B3: 4.75024
Sterimol/B4: 5.14076	Sterimol/L: 14.9521

Surface and Volume Properties
Accessible surface: 479.38	Positive charged surface: 307.619	Negative charged surface: 171.761	Volume: 224
Hydrophobic surface: 334.438	Hydrophilic surface: 144.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.