MMsINC Database Search


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

MMsINC code: MMs01500710

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

Oc1cc(O)ccc1C(OCc1cc(ccc1C)C)=O

InChI:

InChI=1/C16H16O4/c1-10-3-4-11(2)12(7-10)9-20-16(19)14-6-5-13(17)8-15(14)18/h3-8,17-18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5876 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.75845	SlogP: 3.33804	Reactive groups: 0

Topological Properties
Globularity: 0.0125788	Sterimol/B1: 1.969	Sterimol/B2: 2.33165	Sterimol/B3: 2.51674
Sterimol/B4: 7.70725	Sterimol/L: 15.0179

Surface and Volume Properties
Accessible surface: 518.218	Positive charged surface: 305.454	Negative charged surface: 212.764	Volume: 264.875
Hydrophobic surface: 389.722	Hydrophilic surface: 128.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.