MMsINC Database Search


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

MMsINC code: MMs00855230

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

o1c(ccc1COc1ccc(cc1)CCC)C(OC)=O

InChI:

InChI=1/C16H18O4/c1-3-4-12-5-7-13(8-6-12)19-11-14-9-10-15(20-14)16(17)18-2/h5-10H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8448 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.99374	SlogP: 3.86407	Reactive groups: 0

Topological Properties
Globularity: 0.0395541	Sterimol/B1: 3.05766	Sterimol/B2: 3.71068	Sterimol/B3: 4.30388
Sterimol/B4: 5.91494	Sterimol/L: 18.3598

Surface and Volume Properties
Accessible surface: 563.241	Positive charged surface: 370.37	Negative charged surface: 192.871	Volume: 273.375
Hydrophobic surface: 468.924	Hydrophilic surface: 94.317

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.