MMsINC Database Search


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

MMsINC code: MMs03765183

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)C(OC(=O)C)C)c1ccccc1C

InChI:

InChI=1/C12H14O4/c1-8-6-4-5-7-11(8)16-12(14)9(2)15-10(3)13/h4-7,9H,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7823 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.63425	SlogP: 1.85202	Reactive groups: 0

Topological Properties
Globularity: 0.0853348	Sterimol/B1: 2.22219	Sterimol/B2: 2.25183	Sterimol/B3: 4.14739
Sterimol/B4: 6.0494	Sterimol/L: 14.1457

Surface and Volume Properties
Accessible surface: 459.843	Positive charged surface: 264.494	Negative charged surface: 195.349	Volume: 215.625
Hydrophobic surface: 372.415	Hydrophilic surface: 87.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.