MMsINC Database Search


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

MMsINC code: MMs01734619

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C)c1cc(ccc1OC)\C=C\C

InChI:

InChI=1/C12H14O3/c1-4-5-10-6-7-11(14-3)12(8-10)15-9(2)13/h4-8H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1261 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -3.21587	SlogP: 2.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0296575	Sterimol/B1: 2.7112	Sterimol/B2: 3.05827	Sterimol/B3: 3.83966
Sterimol/B4: 5.59012	Sterimol/L: 13.7978

Surface and Volume Properties
Accessible surface: 446.545	Positive charged surface: 290.564	Negative charged surface: 155.981	Volume: 210.625
Hydrophobic surface: 388.812	Hydrophilic surface: 57.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.