MMsINC Database Search


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

MMsINC code: MMs03494156

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C)c1ccc(cc1O)\C=C\C(OC)=O

InChI:

InChI=1/C11H12O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0758 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.96086	SlogP: 1.587	Reactive groups: 0

Topological Properties
Globularity: 0.0102822	Sterimol/B1: 2.02427	Sterimol/B2: 2.34779	Sterimol/B3: 2.40388
Sterimol/B4: 5.72074	Sterimol/L: 15.0981

Surface and Volume Properties
Accessible surface: 438.526	Positive charged surface: 303.577	Negative charged surface: 134.949	Volume: 199.625
Hydrophobic surface: 333.99	Hydrophilic surface: 104.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.