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MMsINC code: MMs02353467

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

Oc1c(cccc1N)C(=O)NCC(OC)=O

InChI:

InChI=1/C10H12N2O4/c1-16-8(13)5-12-10(15)6-3-2-4-7(11)9(6)14/h2-4,14H,5,11H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0833 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.29811	SlogP: -0.1228	Reactive groups: 1

Topological Properties
Globularity: 0.00992143	Sterimol/B1: 2.39964	Sterimol/B2: 2.4804	Sterimol/B3: 4.2227
Sterimol/B4: 4.25018	Sterimol/L: 15.4155

Surface and Volume Properties
Accessible surface: 440.64	Positive charged surface: 311.029	Negative charged surface: 129.611	Volume: 200.875
Hydrophobic surface: 257.592	Hydrophilic surface: 183.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.