MMsINC Database Search


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MMsINC code: MMs02304910

Type: Neutral
Formula: C₁₅H₁₂NO₂+

SMILES:

Oc1ccc(O)cc1-[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C15H11NO2/c17-13-5-6-15(18)14(9-13)16-8-7-11-3-1-2-4-12(11)10-16/h1-10H,(H-,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9886 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -2.9742	SlogP: 2.5277	Reactive groups: 0

Topological Properties
Globularity: 0.040513	Sterimol/B1: 2.89483	Sterimol/B2: 2.94568	Sterimol/B3: 4.08056
Sterimol/B4: 4.45384	Sterimol/L: 14.1483

Surface and Volume Properties
Accessible surface: 454.002	Positive charged surface: 262.991	Negative charged surface: 179.94	Volume: 229
Hydrophobic surface: 340.611	Hydrophilic surface: 113.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.