MMsINC Database Search


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

MMsINC code: MMs02230389

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1CC\C(=C/c2cccc(OC)c2OC)\C1=O

InChI:

InChI=1/C13H14O4/c1-15-11-5-3-4-9(12(11)16-2)8-10-6-7-17-13(10)14/h3-5,8H,6-7H2,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4273 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.41354	SlogP: 2.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0531137	Sterimol/B1: 2.97342	Sterimol/B2: 3.13741	Sterimol/B3: 4.18316
Sterimol/B4: 5.79424	Sterimol/L: 13.6155

Surface and Volume Properties
Accessible surface: 444.258	Positive charged surface: 324.388	Negative charged surface: 119.87	Volume: 223.375
Hydrophobic surface: 361.303	Hydrophilic surface: 82.955

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.