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MMsINC code: MMs02517079

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1CC(CO)C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-7(14)6(3-13)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4111 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.16747	SlogP: -1.2323	Reactive groups: 0

Topological Properties
Globularity: 0.0840139	Sterimol/B1: 2.63034	Sterimol/B2: 3.18286	Sterimol/B3: 3.4823
Sterimol/B4: 5.21989	Sterimol/L: 13.7763

Surface and Volume Properties
Accessible surface: 427.313	Positive charged surface: 298.612	Negative charged surface: 128.701	Volume: 208.375
Hydrophobic surface: 226.844	Hydrophilic surface: 200.469

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.