MMsINC Database Search


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MMsINC code: MMs02257520

Type: Ionized
Formula: C₁₂H₁₇N₂O₃+

SMILES:

O(C(=O)CNC(=O)C([NH3+])Cc1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-17-11(15)8-14-12(16)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,16)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7965 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -1.66762	SlogP: -0.87123	Reactive groups: 1

Topological Properties
Globularity: 0.0579615	Sterimol/B1: 2.86967	Sterimol/B2: 3.15021	Sterimol/B3: 3.28926
Sterimol/B4: 5.52946	Sterimol/L: 16.4231

Surface and Volume Properties
Accessible surface: 493.06	Positive charged surface: 346.981	Negative charged surface: 146.079	Volume: 236.375
Hydrophobic surface: 346.529	Hydrophilic surface: 146.531

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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Parent related molecule:

MMs02257519
NCID-ZINC01605262