MMsINC Database Search


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

MMsINC code: MMs00815301

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

o1c(ccc1\C=C\C(=O)c1oc2c(c1)cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H16O4/c1-24-17-8-6-15(7-9-17)21-13-11-18(25-21)10-12-19(23)22-14-16-4-2-3-5-20(16)26-22/h2-14H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3874 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -7.75889	SlogP: 5.5975	Reactive groups: 1

Topological Properties
Globularity: 0.0014688	Sterimol/B1: 2.37445	Sterimol/B2: 2.37594	Sterimol/B3: 3.18649
Sterimol/B4: 8.44749	Sterimol/L: 19.5586

Surface and Volume Properties
Accessible surface: 634.102	Positive charged surface: 361.147	Negative charged surface: 267.272	Volume: 330.875
Hydrophobic surface: 579.434	Hydrophilic surface: 54.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.