MMsINC Database Search


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

MMsINC code: MMs00804824

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

o1cccc1C(Oc1ccccc1\C=C\C(=O)c1ccccc1)=O

InChI:

InChI=1/C20H14O4/c21-17(15-7-2-1-3-8-15)13-12-16-9-4-5-10-18(16)24-20(22)19-11-6-14-23-19/h1-14H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.964 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -5.82914	SlogP: 4.3949	Reactive groups: 1

Topological Properties
Globularity: 0.0309788	Sterimol/B1: 3.33089	Sterimol/B2: 3.48042	Sterimol/B3: 4.75213
Sterimol/B4: 7.60465	Sterimol/L: 15.6464

Surface and Volume Properties
Accessible surface: 588.142	Positive charged surface: 269.379	Negative charged surface: 318.763	Volume: 304
Hydrophobic surface: 506.428	Hydrophilic surface: 81.714

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.