MMsINC Database Search


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MMsINC code: MMs00259112

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8284 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.29291	SlogP: -1.0898	Reactive groups: 0

Topological Properties
Globularity: 0.0971524	Sterimol/B1: 2.33703	Sterimol/B2: 3.37235	Sterimol/B3: 3.64026
Sterimol/B4: 6.69165	Sterimol/L: 12.3216

Surface and Volume Properties
Accessible surface: 435.36	Positive charged surface: 299.595	Negative charged surface: 135.765	Volume: 210
Hydrophobic surface: 225.161	Hydrophilic surface: 210.199

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.