MMsINC Database Search


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MMsINC code: MMs02717655

Type: Neutral
Formula: C₂₃H₁₇O₄+

SMILES:

[o+]1c(cc(cc1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1

InChI:

InChI=1/C23H16O4/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(25)10-4-16)27-23(14-18)17-5-11-21(26)12-6-17/h1-14H,(H2-,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.592 kcal/mol

Physical Properties
Molecular Weight: 357.385 g/mol	logS: -7.38867	SlogP: 5.6785	Reactive groups: 0

Topological Properties
Globularity: 0.00380731	Sterimol/B1: 2.114	Sterimol/B2: 2.32378	Sterimol/B3: 6.33395
Sterimol/B4: 8.70986	Sterimol/L: 15.0691

Surface and Volume Properties
Accessible surface: 614.297	Positive charged surface: 306.805	Negative charged surface: 285.349	Volume: 337.375
Hydrophobic surface: 444.301	Hydrophilic surface: 169.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.