MMsINC Database Search


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MMsINC code: MMs00019595

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

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

InChI:

InChI=1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7483 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -2.11451	SlogP: -0.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0683612	Sterimol/B1: 2.15652	Sterimol/B2: 3.30258	Sterimol/B3: 4.01246
Sterimol/B4: 4.38093	Sterimol/L: 12.8225

Surface and Volume Properties
Accessible surface: 387.919	Positive charged surface: 199.992	Negative charged surface: 187.927	Volume: 180.875
Hydrophobic surface: 249.926	Hydrophilic surface: 137.993

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:

MMs00019594
ALFAAESAR-ZINC00099696