MMsINC Database Search


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

MMsINC code: MMs02370885

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

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

InChI:

InChI=1/C21H14O3/c22-19-17-13-7-12-16(14-8-3-1-4-9-14)20(17)24-21(23)18(19)15-10-5-2-6-11-15/h1-13,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.452 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -6.64895	SlogP: 4.6989	Reactive groups: 0

Topological Properties
Globularity: 0.061052	Sterimol/B1: 2.28935	Sterimol/B2: 3.2164	Sterimol/B3: 3.65366
Sterimol/B4: 7.98699	Sterimol/L: 16.0241

Surface and Volume Properties
Accessible surface: 550.859	Positive charged surface: 288.987	Negative charged surface: 257.086	Volume: 300.625
Hydrophobic surface: 478.576	Hydrophilic surface: 72.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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.