MMsINC Database Search


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MMsINC code: MMs03030267

Type: Neutral
Formula: C₂₁H₁₇O+

SMILES:

[o+]1c-2c(CCc3c-2cccc3)cc2CCc3c(-c12)cccc3

InChI:

InChI=1/C21H17O/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-8,13H,9-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2332 kcal/mol

Physical Properties
Molecular Weight: 285.366 g/mol	logS: -7.11284	SlogP: 5.09178	Reactive groups: 0

Topological Properties
Globularity: 0.028123	Sterimol/B1: 2.91694	Sterimol/B2: 3.16733	Sterimol/B3: 3.32234
Sterimol/B4: 6.93328	Sterimol/L: 14.2903

Surface and Volume Properties
Accessible surface: 516.972	Positive charged surface: 310.077	Negative charged surface: 197.245	Volume: 290
Hydrophobic surface: 501.193	Hydrophilic surface: 15.779

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.