MMsINC Database Search


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MMsINC code: MMs02825927

Type: Neutral
Formula: C₁₂H₂₀NO₃+

SMILES:

O(CC(O)CO)c1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C12H20NO3/c1-13(2,3)10-4-6-12(7-5-10)16-9-11(15)8-14/h4-7,11,14-15H,8-9H2,1-3H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4691 kcal/mol

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

Topological Properties
Globularity: 0.0554394	Sterimol/B1: 2.40567	Sterimol/B2: 3.8	Sterimol/B3: 4.11226
Sterimol/B4: 4.72377	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 470.153	Positive charged surface: 376.032	Negative charged surface: 94.1214	Volume: 230.125
Hydrophobic surface: 313.589	Hydrophilic surface: 156.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.