MMsINC Database Search


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MMsINC code: MMs02180269

Type: Neutral
Formula: C₁₇H₁₃O+

SMILES:

[o+]1ccc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13O/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15/h1-13H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2465 kcal/mol

Physical Properties
Molecular Weight: 233.29 g/mol	logS: -6.07934	SlogP: 4.8947	Reactive groups: 0

Topological Properties
Globularity: 6.47211e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10462	Sterimol/B3: 3.29356
Sterimol/B4: 6.53747	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 469.799	Positive charged surface: 244.422	Negative charged surface: 208.77	Volume: 242.5
Hydrophobic surface: 461.455	Hydrophilic surface: 8.344

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.