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MMsINC code: MMs02670247

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

Oc1ccccc1N(CC(C(O)=O)C)C(=O)N

InChI:

InChI=1/C11H14N2O4/c1-7(10(15)16)6-13(11(12)17)8-4-2-3-5-9(8)14/h2-5,7,14H,6H2,1H3,(H2,12,17)(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6722 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -1.14577	SlogP: 0.998	Reactive groups: 0

Topological Properties
Globularity: 0.206669	Sterimol/B1: 2.61976	Sterimol/B2: 4.23777	Sterimol/B3: 4.67276
Sterimol/B4: 4.8431	Sterimol/L: 11.8318

Surface and Volume Properties
Accessible surface: 423.611	Positive charged surface: 249.117	Negative charged surface: 174.494	Volume: 216.125
Hydrophobic surface: 214.249	Hydrophilic surface: 209.362

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02670248
PUBCHEM-ZINC00386553