MMsINC Database Search


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MMsINC code: MMs00482075

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9525 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.51805	SlogP: 0.1909	Reactive groups: 0

Topological Properties
Globularity: 0.124164	Sterimol/B1: 3.24807	Sterimol/B2: 3.49542	Sterimol/B3: 4.052
Sterimol/B4: 4.7696	Sterimol/L: 13.2801

Surface and Volume Properties
Accessible surface: 436.713	Positive charged surface: 236.359	Negative charged surface: 200.354	Volume: 217.125
Hydrophobic surface: 296.341	Hydrophilic surface: 140.372

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

MMs00482074
BACHEM-ZINC00142845