MMsINC Database Search


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

MMsINC code: MMs03368536

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC=C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H12O3/c1-3-8-14-10-6-4-9(5-7-10)11(12)13-2/h3-7H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4542 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.31322	SlogP: 2.038	Reactive groups: 0

Topological Properties
Globularity: 0.0170274	Sterimol/B1: 2.50536	Sterimol/B2: 2.52247	Sterimol/B3: 2.68763
Sterimol/B4: 5.27349	Sterimol/L: 15.1725

Surface and Volume Properties
Accessible surface: 429.853	Positive charged surface: 275.671	Negative charged surface: 154.182	Volume: 193.625
Hydrophobic surface: 320.005	Hydrophilic surface: 109.848

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.