MMsINC Database Search


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

MMsINC code: MMs00454210

Type: Neutral
Formula: C₂₂H₁₄O₄

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccccc2)=C(c2ccccc2)C1=O

InChI:

InChI=1/C22H14O4/c23-21(16-11-5-2-6-12-16)26-20-17-13-7-8-14-18(17)25-22(24)19(20)15-9-3-1-4-10-15/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.272 kcal/mol

Physical Properties
Molecular Weight: 342.35 g/mol	logS: -6.69858	SlogP: 4.3309	Reactive groups: 0

Topological Properties
Globularity: 0.137319	Sterimol/B1: 2.2589	Sterimol/B2: 3.57989	Sterimol/B3: 3.68939
Sterimol/B4: 10.1978	Sterimol/L: 14.2173

Surface and Volume Properties
Accessible surface: 574.293	Positive charged surface: 297.066	Negative charged surface: 277.228	Volume: 323.25
Hydrophobic surface: 501.407	Hydrophilic surface: 72.886

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.