MMsINC Database Search


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MMsINC code: MMs02992266

Type: Neutral
Formula: C₂₅H₁₇O+

SMILES:

[o+]1c2c(c3c(cc2)cccc3)c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H17O/c1-3-9-18(10-4-1)22-17-24(20-12-5-2-6-13-20)26-23-16-15-19-11-7-8-14-21(19)25(22)23/h1-17H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.217 kcal/mol

Physical Properties
Molecular Weight: 333.41 g/mol	logS: -9.8039	SlogP: 7.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0419863	Sterimol/B1: 2.27834	Sterimol/B2: 3.53732	Sterimol/B3: 3.57138
Sterimol/B4: 9.76707	Sterimol/L: 15.8557

Surface and Volume Properties
Accessible surface: 572.923	Positive charged surface: 304.306	Negative charged surface: 248.453	Volume: 334.875
Hydrophobic surface: 556.318	Hydrophilic surface: 16.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.