MMsINC Database Search


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MMsINC code: MMs02251881

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

Oc1cc(ccc1)C(=O)C[n+]1ccccc1C

InChI:

InChI=1/C14H13NO2/c1-11-5-2-3-8-15(11)10-14(17)12-6-4-7-13(16)9-12/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1291 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.04705	SlogP: 2.13742	Reactive groups: 0

Topological Properties
Globularity: 0.117299	Sterimol/B1: 2.14134	Sterimol/B2: 2.20594	Sterimol/B3: 4.73207
Sterimol/B4: 5.5364	Sterimol/L: 14.1563

Surface and Volume Properties
Accessible surface: 447.378	Positive charged surface: 272.477	Negative charged surface: 174.901	Volume: 229.5
Hydrophobic surface: 351.903	Hydrophilic surface: 95.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.