MMsINC Database Search


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MMsINC code: MMs03129223

Type: Neutral
Formula: C₁₉H₁₃O+

SMILES:

[o+]1c2c(c3c(cc2)cccc3)ccc1-c1ccccc1

InChI:

InChI=1/C19H13O/c1-2-7-15(8-3-1)18-13-11-17-16-9-5-4-6-14(16)10-12-19(17)20-18/h1-13H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4618 kcal/mol

Physical Properties
Molecular Weight: 257.312 g/mol	logS: -7.37752	SlogP: 5.5341	Reactive groups: 0

Topological Properties
Globularity: 1.04975e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10013	Sterimol/B3: 4.23683
Sterimol/B4: 4.35647	Sterimol/L: 16.2074

Surface and Volume Properties
Accessible surface: 485.77	Positive charged surface: 233.062	Negative charged surface: 230.566	Volume: 261
Hydrophobic surface: 467.935	Hydrophilic surface: 17.835

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.