MMsINC Database Search


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MMsINC code: MMs03319785

Type: Ionized
Formula: C₁₁H₁₇N₂O₂+

SMILES:

OC(C(=O)N)c1ccccc1C[NH+](C)C

InChI:

InChI=1/C11H16N2O2/c1-13(2)7-8-5-3-4-6-9(8)10(14)11(12)15/h3-6,10,14H,7H2,1-2H3,(H2,12,15)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9409 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -1.28152	SlogP: -0.7883	Reactive groups: 0

Topological Properties
Globularity: 0.206475	Sterimol/B1: 3.18487	Sterimol/B2: 3.41885	Sterimol/B3: 4.07543
Sterimol/B4: 6.4492	Sterimol/L: 11.2045

Surface and Volume Properties
Accessible surface: 423.921	Positive charged surface: 314.061	Negative charged surface: 109.86	Volume: 216.875
Hydrophobic surface: 242.85	Hydrophilic surface: 181.071

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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Parent related molecule:

MMs03319784
PUBCHEM-ZINC05599734