MMsINC Database Search


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MMsINC code: MMs00455845

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8576 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.99197	SlogP: 0.49932	Reactive groups: 0

Topological Properties
Globularity: 0.131961	Sterimol/B1: 1.97169	Sterimol/B2: 3.21908	Sterimol/B3: 5.08505
Sterimol/B4: 6.80063	Sterimol/L: 13.131

Surface and Volume Properties
Accessible surface: 458.835	Positive charged surface: 256.44	Negative charged surface: 202.395	Volume: 235.25
Hydrophobic surface: 324.395	Hydrophilic surface: 134.44

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:

MMs00455844
AURORAFEINCHEMIE-ZINC03278196