MMsINC Database Search


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MMsINC code: MMs02405676

Type: Neutral
Formula: C₂₁H₁₅O+

SMILES:

[o+]1c2c(cc(c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C21H15O/c1-3-9-16(10-4-1)19-15-18-13-7-8-14-20(18)22-21(19)17-11-5-2-6-12-17/h1-15H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9879 kcal/mol

Physical Properties
Molecular Weight: 283.35 g/mol	logS: -7.92602	SlogP: 6.0479	Reactive groups: 0

Topological Properties
Globularity: 0.0811226	Sterimol/B1: 2.72197	Sterimol/B2: 3.08466	Sterimol/B3: 3.76101
Sterimol/B4: 8.34197	Sterimol/L: 13.4707

Surface and Volume Properties
Accessible surface: 515.344	Positive charged surface: 290.647	Negative charged surface: 214.382	Volume: 288
Hydrophobic surface: 501.525	Hydrophilic surface: 13.819

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: 1

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Ions/Tautomers related molecules: no related molecules available.