MMsINC Database Search


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MMsINC code: MMs03298004

Type: Neutral
Formula: C₂₀H₁₅O₂+

SMILES:

[o+]1c2c(c3c(cc2)cccc3)ccc1-c1ccc(OC)cc1

InChI:

InChI=1/C20H15O2/c1-21-16-9-6-15(7-10-16)19-13-11-18-17-5-3-2-4-14(17)8-12-20(18)22-19/h2-13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.015 kcal/mol

Physical Properties
Molecular Weight: 287.338 g/mol	logS: -7.4279	SlogP: 5.5427	Reactive groups: 0

Topological Properties
Globularity: 0.0022356	Sterimol/B1: 2.37492	Sterimol/B2: 2.37518	Sterimol/B3: 3.59724
Sterimol/B4: 4.92432	Sterimol/L: 18.3199

Surface and Volume Properties
Accessible surface: 528.575	Positive charged surface: 292.146	Negative charged surface: 214.287	Volume: 283.875
Hydrophobic surface: 500.427	Hydrophilic surface: 28.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.