MMsINC Database Search


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MMsINC code: MMs00112723

Type: Neutral
Formula: C₁₂H₁₄NO₂+

SMILES:

O1C(Cc2cc[n+](cc2)C)C(=CC1=O)C

InChI:

InChI=1/C12H14NO2/c1-9-7-12(14)15-11(9)8-10-3-5-13(2)6-4-10/h3-7,11H,8H2,1-2H3/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2907 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -1.11117	SlogP: 1.28447	Reactive groups: 0

Topological Properties
Globularity: 0.0522359	Sterimol/B1: 2.2937	Sterimol/B2: 2.88023	Sterimol/B3: 3.03211
Sterimol/B4: 6.45209	Sterimol/L: 13.1449

Surface and Volume Properties
Accessible surface: 429.283	Positive charged surface: 307.011	Negative charged surface: 122.273	Volume: 206.5
Hydrophobic surface: 299.637	Hydrophilic surface: 129.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.