MMsINC Database Search


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MMsINC code: MMs03129435

Type: Neutral
Formula: C₂₂H₁₅O+

SMILES:

[o+]1c2c(-c3c(C2)cccc3)c(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H15O/c1-2-8-15(9-3-1)21-18-12-6-7-13-19(18)23-20-14-16-10-4-5-11-17(16)22(20)21/h1-13H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.485 kcal/mol

Physical Properties
Molecular Weight: 295.361 g/mol	logS: -8.26757	SlogP: 5.95207	Reactive groups: 0

Topological Properties
Globularity: 0.0687613	Sterimol/B1: 2.55699	Sterimol/B2: 3.38958	Sterimol/B3: 3.39949
Sterimol/B4: 9.42165	Sterimol/L: 14.0605

Surface and Volume Properties
Accessible surface: 517.146	Positive charged surface: 297.169	Negative charged surface: 205.462	Volume: 295.125
Hydrophobic surface: 503.644	Hydrophilic surface: 13.502

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.