MMsINC Database Search


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MMsINC code: MMs00005990

Type: Neutral
Formula: C₂₀H₁₂O₃

SMILES:

O1c2c(C=C(C(=O)c3ccccc3)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C20H12O3/c21-19(14-7-2-1-3-8-14)17-12-16-15-9-5-4-6-13(15)10-11-18(16)23-20(17)22/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.681 kcal/mol

Physical Properties
Molecular Weight: 300.313 g/mol	logS: -6.75772	SlogP: 4.0251	Reactive groups: 1

Topological Properties
Globularity: 0.0613182	Sterimol/B1: 2.52557	Sterimol/B2: 4.88518	Sterimol/B3: 4.89843
Sterimol/B4: 5.06994	Sterimol/L: 15.7032

Surface and Volume Properties
Accessible surface: 517.026	Positive charged surface: 240.925	Negative charged surface: 264.737	Volume: 282.875
Hydrophobic surface: 434.651	Hydrophilic surface: 82.375

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

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Ions/Tautomers related molecules: no related molecules available.