MMsINC Database Search


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MMsINC code: MMs02825930

Type: Neutral
Formula: C₁₂H₂₀NO₃+

SMILES:

O(CC(O)CO)c1ccccc1[N+](C)(C)C

InChI:

InChI=1/C12H20NO3/c1-13(2,3)11-6-4-5-7-12(11)16-9-10(15)8-14/h4-7,10,14-15H,8-9H2,1-3H3/q+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.32 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -0.82721	SlogP: 0.6153	Reactive groups: 0

Topological Properties
Globularity: 0.096645	Sterimol/B1: 2.90595	Sterimol/B2: 3.56875	Sterimol/B3: 3.57856
Sterimol/B4: 6.94195	Sterimol/L: 12.9202

Surface and Volume Properties
Accessible surface: 453.897	Positive charged surface: 356.268	Negative charged surface: 97.6292	Volume: 232.75
Hydrophobic surface: 308.554	Hydrophilic surface: 145.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.