MMsINC Database Search


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MMsINC code: MMs03251048

Type: Neutral
Formula: C₉H₁₂NO₂+

SMILES:

O(C(=O)Cc1cc[n+](cc1)C)C

InChI:

InChI=1/C9H12NO2/c1-10-5-3-8(4-6-10)7-9(11)12-2/h3-6H,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5613 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -0.43956	SlogP: 0.58577	Reactive groups: 1

Topological Properties
Globularity: 0.0953281	Sterimol/B1: 2.26972	Sterimol/B2: 3.61789	Sterimol/B3: 3.62737
Sterimol/B4: 4.02808	Sterimol/L: 13.2096

Surface and Volume Properties
Accessible surface: 384.588	Positive charged surface: 326.925	Negative charged surface: 57.6629	Volume: 169.625
Hydrophobic surface: 287.784	Hydrophilic surface: 96.804

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.