MMsINC Database Search


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

MMsINC code: MMs03494514

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(C)c1cc2c(cc(cc2)CC(OC)=O)cc1

InChI:

InChI=1/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6229 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.75634	SlogP: 2.56387	Reactive groups: 1

Topological Properties
Globularity: 0.056954	Sterimol/B1: 2.80749	Sterimol/B2: 3.10041	Sterimol/B3: 3.97521
Sterimol/B4: 5.13971	Sterimol/L: 16.282

Surface and Volume Properties
Accessible surface: 465.616	Positive charged surface: 326.053	Negative charged surface: 128.492	Volume: 227.625
Hydrophobic surface: 417.498	Hydrophilic surface: 48.118

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.