MMsINC Database Search


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

MMsINC code: MMs02326657

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C)c1ccc(cc1)C(=O)CC(OCC)=O

InChI:

InChI=1/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2311 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.35747	SlogP: 1.8311	Reactive groups: 1

Topological Properties
Globularity: 0.0125342	Sterimol/B1: 2.22854	Sterimol/B2: 2.37461	Sterimol/B3: 2.37591
Sterimol/B4: 5.38629	Sterimol/L: 16.7785

Surface and Volume Properties
Accessible surface: 461.42	Positive charged surface: 317.194	Negative charged surface: 144.226	Volume: 215.25
Hydrophobic surface: 359.625	Hydrophilic surface: 101.795

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.