MMsINC Database Search


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

MMsINC code: MMs00747198

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(CCOc1ccc(cc1OC)\C=C\C)c1ccccc1C(=O)C

InChI:

InChI=1/C20H22O4/c1-4-7-16-10-11-19(20(14-16)22-3)24-13-12-23-18-9-6-5-8-17(18)15(2)21/h4-11,14H,12-13H2,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.469 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.06972	SlogP: 4.3887	Reactive groups: 0

Topological Properties
Globularity: 0.0772426	Sterimol/B1: 3.05125	Sterimol/B2: 3.90944	Sterimol/B3: 5.28355
Sterimol/B4: 5.48776	Sterimol/L: 19.021

Surface and Volume Properties
Accessible surface: 639.399	Positive charged surface: 427.447	Negative charged surface: 211.952	Volume: 329.625
Hydrophobic surface: 580.95	Hydrophilic surface: 58.449

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.