MMsINC Database Search


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MMsINC code: MMs00729836

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O1c2cc(OC\C=C\c3ccccc3)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C23H18O4/c1-25-17-9-11-19-20-12-10-18(15-22(20)27-23(24)21(19)14-17)26-13-5-8-16-6-3-2-4-7-16/h2-12,14-15H,13H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.777 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -7.06604	SlogP: 4.987	Reactive groups: 0

Topological Properties
Globularity: 0.00895698	Sterimol/B1: 2.52163	Sterimol/B2: 2.75461	Sterimol/B3: 3.00358
Sterimol/B4: 6.72267	Sterimol/L: 22.6289

Surface and Volume Properties
Accessible surface: 642.81	Positive charged surface: 362.357	Negative charged surface: 269.798	Volume: 344.5
Hydrophobic surface: 545.767	Hydrophilic surface: 97.043

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.