MMsINC Database Search


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

MMsINC code: MMs00745735

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(CCOCCOc1cc2c(cc1)cccc2)c1ccccc1OC

InChI:

InChI=1/C21H22O4/c1-22-20-8-4-5-9-21(20)25-15-13-23-12-14-24-19-11-10-17-6-2-3-7-18(17)16-19/h2-11,16H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.1 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.35088	SlogP: 4.3228	Reactive groups: 0

Topological Properties
Globularity: 0.129065	Sterimol/B1: 2.47037	Sterimol/B2: 2.48711	Sterimol/B3: 7.23667
Sterimol/B4: 7.3173	Sterimol/L: 17.7401

Surface and Volume Properties
Accessible surface: 659.029	Positive charged surface: 453.147	Negative charged surface: 195.949	Volume: 340
Hydrophobic surface: 637.315	Hydrophilic surface: 21.714

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.