MMsINC Database Search


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MMsINC code: MMs02398290

Type: Neutral
Formula: C₁₉H₁₃O+

SMILES:

[o+]1c2c(cccc2)c(c2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9032 kcal/mol

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

Topological Properties
Globularity: 0.0871537	Sterimol/B1: 3.37543	Sterimol/B2: 3.38107	Sterimol/B3: 6.02696
Sterimol/B4: 6.02724	Sterimol/L: 12.3185

Surface and Volume Properties
Accessible surface: 474.33	Positive charged surface: 256.495	Negative charged surface: 207.74	Volume: 259
Hydrophobic surface: 454.48	Hydrophilic surface: 19.85

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.