MMsINC Database Search


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

MMsINC code: MMs02218392

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)C(C(O)c1ccccc1)CC)CC

InChI:

InChI=1/C13H18O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6315 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.49019	SlogP: 2.4048	Reactive groups: 0

Topological Properties
Globularity: 0.101036	Sterimol/B1: 2.5541	Sterimol/B2: 2.991	Sterimol/B3: 4.18522
Sterimol/B4: 6.21036	Sterimol/L: 14.7401

Surface and Volume Properties
Accessible surface: 458.165	Positive charged surface: 298.618	Negative charged surface: 159.547	Volume: 230.25
Hydrophobic surface: 353.73	Hydrophilic surface: 104.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.