MMsINC Database Search


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MMsINC code: MMs00112610

Type: Neutral
Formula: C₁₅H₁₇N₂O₃+

SMILES:

O(CC(O)C[n+]1cc(ccc1)C(=O)N)c1ccccc1

InChI:

InChI=1/C15H16N2O3/c16-15(19)12-5-4-8-17(9-12)10-13(18)11-20-14-6-2-1-3-7-14/h1-9,13,18H,10-11H2,(H-,16,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5678 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -1.89066	SlogP: 0.7793	Reactive groups: 0

Topological Properties
Globularity: 0.0560968	Sterimol/B1: 3.43539	Sterimol/B2: 3.98591	Sterimol/B3: 4.03871
Sterimol/B4: 4.69405	Sterimol/L: 17.1384

Surface and Volume Properties
Accessible surface: 527.482	Positive charged surface: 336.106	Negative charged surface: 191.376	Volume: 264.25
Hydrophobic surface: 352.943	Hydrophilic surface: 174.539

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.