MMsINC Database Search


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MMsINC code: MMs02859378

Type: Neutral
Formula: C₁₃H₂₀NO₂+

SMILES:

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

InChI:

InChI=1/C13H20NO2/c1-11(10-14(2,3)4)16-13(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5791 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.86133	SlogP: 1.9381	Reactive groups: 0

Topological Properties
Globularity: 0.146949	Sterimol/B1: 2.12676	Sterimol/B2: 2.55427	Sterimol/B3: 4.66065
Sterimol/B4: 6.68124	Sterimol/L: 13.291

Surface and Volume Properties
Accessible surface: 455.875	Positive charged surface: 329.714	Negative charged surface: 126.161	Volume: 237.25
Hydrophobic surface: 366.607	Hydrophilic surface: 89.268

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.