MMsINC Database Search


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

MMsINC code: MMs02091898

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.013 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.11465	SlogP: 3.6085	Reactive groups: 1

Topological Properties
Globularity: 0.0978298	Sterimol/B1: 3.36541	Sterimol/B2: 4.51232	Sterimol/B3: 5.39355
Sterimol/B4: 7.322	Sterimol/L: 16.6261

Surface and Volume Properties
Accessible surface: 571.243	Positive charged surface: 402.748	Negative charged surface: 168.495	Volume: 297.5
Hydrophobic surface: 523.747	Hydrophilic surface: 47.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.