MMsINC Database Search


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MMsINC code: MMs03791091

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

Oc1cc(O)c(N)cc1CC(N)C(O)=O

InChI:

InChI=1/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1979 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.10409	SlogP: -0.36563	Reactive groups: 0

Topological Properties
Globularity: 0.0733773	Sterimol/B1: 2.44058	Sterimol/B2: 3.01214	Sterimol/B3: 3.84917
Sterimol/B4: 5.1383	Sterimol/L: 12.4434

Surface and Volume Properties
Accessible surface: 398.133	Positive charged surface: 255.502	Negative charged surface: 142.631	Volume: 187.375
Hydrophobic surface: 118.182	Hydrophilic surface: 279.951

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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: no related molecules available.