MMsINC Database Search


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MMsINC code: MMs02717807

Type: Neutral
Formula: C₂₃H₁₅O₄+

SMILES:

[o+]1c2c(cc(OC)cc2)ccc1C1=Cc2c3c(ccc2OC1=O)cccc3

InChI:

InChI=1/C23H15O4/c1-25-16-8-11-20-15(12-16)7-10-22(26-20)19-13-18-17-5-3-2-4-14(17)6-9-21(18)27-23(19)24/h2-13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.997 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -8.34925	SlogP: 5.3353	Reactive groups: 0

Topological Properties
Globularity: 0.036428	Sterimol/B1: 2.85089	Sterimol/B2: 3.72741	Sterimol/B3: 3.9399
Sterimol/B4: 6.47494	Sterimol/L: 18.4881

Surface and Volume Properties
Accessible surface: 594.948	Positive charged surface: 329.114	Negative charged surface: 250.242	Volume: 327.75
Hydrophobic surface: 517.954	Hydrophilic surface: 76.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: 0

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Ions/Tautomers related molecules: no related molecules available.