MMsINC Database Search


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

MMsINC code: MMs00745134

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(CCCOc1cc(OC)ccc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C18H20O5/c1-20-15-5-3-6-16(12-15)22-9-4-10-23-17-8-7-14(13-19)11-18(17)21-2/h3,5-8,11-13H,4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7141 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -3.58862	SlogP: 3.3642	Reactive groups: 1

Topological Properties
Globularity: 0.00657957	Sterimol/B1: 2.37832	Sterimol/B2: 2.38254	Sterimol/B3: 4.78373
Sterimol/B4: 5.57191	Sterimol/L: 20.4014

Surface and Volume Properties
Accessible surface: 622.977	Positive charged surface: 449.29	Negative charged surface: 173.687	Volume: 309.75
Hydrophobic surface: 529.791	Hydrophilic surface: 93.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.