MMsINC Database Search


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MMsINC code: MMs02375861

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

Oc1ccc(cc1NC=O)C(O)C[NH2+]C(C)C

InChI:

InChI=1/C12H18N2O3/c1-8(2)13-6-12(17)9-3-4-11(16)10(5-9)14-7-15/h3-5,7-8,12-13,16-17H,6H2,1-2H3,(H,14,15)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3576 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -1.28929	SlogP: 0.0612	Reactive groups: 0

Topological Properties
Globularity: 0.0808034	Sterimol/B1: 3.28877	Sterimol/B2: 4.00808	Sterimol/B3: 4.2326
Sterimol/B4: 5.23199	Sterimol/L: 14.4125

Surface and Volume Properties
Accessible surface: 484.382	Positive charged surface: 350.799	Negative charged surface: 133.583	Volume: 240.125
Hydrophobic surface: 270.134	Hydrophilic surface: 214.248

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02375860
NCID-ZINC01869830