MMsINC Database Search


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MMsINC code: MMs00084265

Type: Neutral
Formula: C₁₂H₂₀NO₂+

SMILES:

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

InChI:

InChI=1/C12H20NO2/c1-13(2,3)9-11(14)10-15-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7589 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.00023	SlogP: 1.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0671196	Sterimol/B1: 2.34799	Sterimol/B2: 3.13751	Sterimol/B3: 4.61542
Sterimol/B4: 4.77957	Sterimol/L: 14.7143

Surface and Volume Properties
Accessible surface: 452.961	Positive charged surface: 345.741	Negative charged surface: 107.22	Volume: 224.375
Hydrophobic surface: 364.772	Hydrophilic surface: 88.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.