MMsINC Database Search


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MMsINC code: MMs03079808

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

O1C(C)C(O)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.57365 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.80571	SlogP: -0.4523	Reactive groups: 0

Topological Properties
Globularity: 0.135968	Sterimol/B1: 2.19061	Sterimol/B2: 2.47362	Sterimol/B3: 3.87416
Sterimol/B4: 4.99243	Sterimol/L: 12.3665

Surface and Volume Properties
Accessible surface: 393.866	Positive charged surface: 247.935	Negative charged surface: 145.931	Volume: 184.75
Hydrophobic surface: 201.27	Hydrophilic surface: 192.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.