MMsINC Database Search


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MMsINC code: MMs00005310

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(Cc1ccccc1)c1cc[n+]([O-])cc1

InChI:

InChI=1/C12H11NO2/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9742 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.27831	SlogP: 2.1654	Reactive groups: 0

Topological Properties
Globularity: 0.0880302	Sterimol/B1: 3.57203	Sterimol/B2: 3.61656	Sterimol/B3: 3.62562
Sterimol/B4: 3.87507	Sterimol/L: 14.7455

Surface and Volume Properties
Accessible surface: 423.868	Positive charged surface: 206.204	Negative charged surface: 217.665	Volume: 199
Hydrophobic surface: 370.772	Hydrophilic surface: 53.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.