MMsINC Database Search


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

MMsINC code: MMs02453994

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C)c1c(cccc1OC)\C=C/C(O)=O

InChI:

InChI=1/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2001 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.96086	SlogP: 1.8016	Reactive groups: 0

Topological Properties
Globularity: 0.121676	Sterimol/B1: 3.11474	Sterimol/B2: 3.7539	Sterimol/B3: 4.61217
Sterimol/B4: 5.38126	Sterimol/L: 12.2562

Surface and Volume Properties
Accessible surface: 403.94	Positive charged surface: 296.105	Negative charged surface: 107.835	Volume: 195.875
Hydrophobic surface: 314.048	Hydrophilic surface: 89.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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.