MMsINC Database Search


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MMsINC code: MMs02676795

Type: Neutral
Formula: C₁₂H₁₂NO₂+

SMILES:

O(C(=O)c1[n+](c2c(cc1)cccc2)C)C

InChI:

InChI=1/C12H12NO2/c1-13-10-6-4-3-5-9(10)7-8-11(13)12(14)15-2/h3-8H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8871 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.37769	SlogP: 1.8101	Reactive groups: 0

Topological Properties
Globularity: 0.0136288	Sterimol/B1: 2.07961	Sterimol/B2: 2.38574	Sterimol/B3: 2.50448
Sterimol/B4: 6.6368	Sterimol/L: 13.384

Surface and Volume Properties
Accessible surface: 398.44	Positive charged surface: 276.834	Negative charged surface: 117.149	Volume: 197.375
Hydrophobic surface: 339.213	Hydrophilic surface: 59.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.