MMsINC Database Search


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MMsINC code: MMs03882736

Type: Neutral
Formula: C₂₅H₁₉O₂+

SMILES:

[o+]1c(cc(cc1\C=C\c1ccccc1O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H18O2/c26-24-14-8-7-11-20(24)15-16-23-17-22(19-9-3-1-4-10-19)18-25(27-23)21-12-5-2-6-13-21/h1-18H/p+1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.397 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -8.11759	SlogP: 6.7707	Reactive groups: 0

Topological Properties
Globularity: 0.000995297	Sterimol/B1: 2.097	Sterimol/B2: 2.18004	Sterimol/B3: 3.17966
Sterimol/B4: 11.2519	Sterimol/L: 17.2857

Surface and Volume Properties
Accessible surface: 642.196	Positive charged surface: 305.273	Negative charged surface: 320.316	Volume: 356.875
Hydrophobic surface: 584.158	Hydrophilic surface: 58.038

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