MMsINC Database Search


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

MMsINC code: MMs02339711

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

O1c2c(ccc3c2cccc3O)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C20H14O4/c1-23-13-7-5-12(6-8-13)19-11-18(22)16-10-9-14-15(20(16)24-19)3-2-4-17(14)21/h2-11,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.109 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -6.1148	SlogP: 4.1702	Reactive groups: 1

Topological Properties
Globularity: 0.00342482	Sterimol/B1: 2.3743	Sterimol/B2: 2.37573	Sterimol/B3: 4.6643
Sterimol/B4: 6.24696	Sterimol/L: 17.5381

Surface and Volume Properties
Accessible surface: 547.802	Positive charged surface: 307.212	Negative charged surface: 229.518	Volume: 292.5
Hydrophobic surface: 449.164	Hydrophilic surface: 98.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.