MMsINC Database Search


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MMsINC code: MMs00487358

Type: Ionized
Formula: C₁₄H₁₇N₂O₃+

SMILES:

O=C1C(C(=O)C)C(N(CC[NH3+])C1=O)c1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-9(17)11-12(10-5-3-2-4-6-10)16(8-7-15)14(19)13(11)18/h2-6,11-12H,7-8,15H2,1H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2557 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -1.66737	SlogP: -0.3184	Reactive groups: 0

Topological Properties
Globularity: 0.263899	Sterimol/B1: 2.23897	Sterimol/B2: 3.09921	Sterimol/B3: 4.96747
Sterimol/B4: 9.14085	Sterimol/L: 11.621

Surface and Volume Properties
Accessible surface: 488.345	Positive charged surface: 304.652	Negative charged surface: 183.693	Volume: 256.375
Hydrophobic surface: 309.607	Hydrophilic surface: 178.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00487353
CHEMBLOCK-ZINC00036226