MMsINC Database Search


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

MMsINC code: MMs02455149

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

OC(\C(=C/c1ccccc1)\C)C(O)=O

InChI:

InChI=1/C11H12O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7,10,12H,1H3,(H,13,14)/b8-7+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7501 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.67451	SlogP: 1.5354	Reactive groups: 0

Topological Properties
Globularity: 0.0899752	Sterimol/B1: 2.23686	Sterimol/B2: 2.5274	Sterimol/B3: 3.79976
Sterimol/B4: 5.11364	Sterimol/L: 12.4466

Surface and Volume Properties
Accessible surface: 392.654	Positive charged surface: 219.538	Negative charged surface: 173.116	Volume: 187
Hydrophobic surface: 259.381	Hydrophilic surface: 133.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02455150
NCID-ZINC05368931