MMsINC Database Search


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

MMsINC code: MMs02690326

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1CC(Cc2ccc(OC)cc2)(CO)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18O4/c1-21-14-8-6-13(7-9-14)10-18(11-19)12-22-16-5-3-2-4-15(16)17(18)20/h2-9,19H,10-12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.04 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.19726	SlogP: 2.49167	Reactive groups: 0

Topological Properties
Globularity: 0.102698	Sterimol/B1: 3.40315	Sterimol/B2: 3.78374	Sterimol/B3: 4.02959
Sterimol/B4: 6.28974	Sterimol/L: 15.1494

Surface and Volume Properties
Accessible surface: 519.738	Positive charged surface: 362.601	Negative charged surface: 157.137	Volume: 283.625
Hydrophobic surface: 455.729	Hydrophilic surface: 64.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.