MMsINC Database Search


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MMsINC code: MMs00659283

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O1c2cc(OCc3ccccc3)ccc2C=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C23H18O4/c1-25-19-10-7-17(8-11-19)21-13-18-9-12-20(14-22(18)27-23(21)24)26-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.134 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -6.41715	SlogP: 5.0002	Reactive groups: 0

Topological Properties
Globularity: 0.0280609	Sterimol/B1: 2.34823	Sterimol/B2: 3.52337	Sterimol/B3: 3.7036
Sterimol/B4: 4.91429	Sterimol/L: 22.5082

Surface and Volume Properties
Accessible surface: 647.423	Positive charged surface: 383.639	Negative charged surface: 263.784	Volume: 346.75
Hydrophobic surface: 572.547	Hydrophilic surface: 74.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.