MMsINC Database Search


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MMsINC code: MMs00448582

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2101 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.03327	SlogP: 0.581	Reactive groups: 0

Topological Properties
Globularity: 0.110681	Sterimol/B1: 2.57344	Sterimol/B2: 2.77152	Sterimol/B3: 5.03299
Sterimol/B4: 5.6694	Sterimol/L: 14.3323

Surface and Volume Properties
Accessible surface: 458.864	Positive charged surface: 254.431	Negative charged surface: 204.434	Volume: 235.5
Hydrophobic surface: 315.329	Hydrophilic surface: 143.535

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

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Parent related molecule:

MMs00448581
AURORAFEINCHEMIE-ZINC01576206