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MMsINC code: MMs03214356

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C11H14N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h2,4,7-9,14-15H,1,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1151 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -1.09523	SlogP: -0.9237	Reactive groups: 0

Topological Properties
Globularity: 0.115661	Sterimol/B1: 3.36292	Sterimol/B2: 3.62045	Sterimol/B3: 3.68002
Sterimol/B4: 3.89777	Sterimol/L: 14.0755

Surface and Volume Properties
Accessible surface: 452.502	Positive charged surface: 293.002	Negative charged surface: 159.5	Volume: 222.125
Hydrophobic surface: 212.638	Hydrophilic surface: 239.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.