MMsINC Database Search


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

MMsINC code: MMs01564651

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)c1ccc(cc1C)C)=O

InChI:

InChI=1/C18H18O4/c1-11-7-8-14(13(3)9-11)16(19)10-22-18(21)15-6-4-5-12(2)17(15)20/h4-9,20H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3827 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.61222	SlogP: 3.35716	Reactive groups: 0

Topological Properties
Globularity: 0.00777331	Sterimol/B1: 2.46207	Sterimol/B2: 2.63867	Sterimol/B3: 3.03819
Sterimol/B4: 5.70838	Sterimol/L: 18.3611

Surface and Volume Properties
Accessible surface: 557.246	Positive charged surface: 340.183	Negative charged surface: 217.064	Volume: 291.75
Hydrophobic surface: 465.167	Hydrophilic surface: 92.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.